4-[3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
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![4-[3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/f70c4d3b3d0d496b883a0cc4d735bbd5.png "4-[3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid")
4-[3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
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CAS No:
723750-67-2
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Formula:
C21H21N3O5S
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Chemical Name:
4-[3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
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Synonyms:
AN-023/41876414;ZINC2126821;(E)-4-(3-((1-(2-Methoxyethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid;4-(3-((1-(2-Methoxyethyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid;4-{3-[(1-(2-methoxyethyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid;723750-67-2
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CAS No:
4-[3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid Basic Attributes
427.5 g/mol
427.12019195 g/mol
Computed Properties
Molecular Weight:427.5
XLogP3:2.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:427.12019195
Monoisotopic Mass:427.12019195
Topological Polar Surface Area:133
Heavy Atom Count:30
Complexity:747
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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