1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol

C19H16ClN3O3S — CID 91326082

IUPAC1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol
SMILESCSCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Cl)ccc1O
InChIInChI=1S/C19H16ClN3O3S/c1-27-8-13-17(12-6-10(20)2-5-16(12)24)23(19(26)18(13)25)11-3-4-14-15(7-11)22-9-21-14/h2-7,9,24-26H,8H2,1H3,(H,21,22)
InChIKeyDEGHRRRCJPROBY-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.65
Rot. Bonds4

About 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol (PubChem CID 91326082) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol
PubChem CID91326082
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol
SMILESCSCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Cl)ccc1O
InChIInChI=1S/C19H16ClN3O3S/c1-27-8-13-17(12-6-10(20)2-5-16(12)24)23(19(26)18(13)25)11-3-4-14-15(7-11)22-9-21-14/h2-7,9,24-26H,8H2,1H3,(H,21,22)
InChIKeyDEGHRRRCJPROBY-UHFFFAOYSA-N
XLogP4.65
TPSA94.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 91080657
1-(3H-benzimidazol-5-yl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-2,3-diol
CID 91345204
1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
CID 91144999
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol
CID 90992204
1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 90757569
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one
CID 91401540
1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
CID 90756435
1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone
CID 91133535
[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
CID 91378871
1-(3H-benzimidazol-5-yl)-4-hydroxy-6-methylpyridin-2-one
CID 54708010
3-(3H-benzimidazol-5-yl)-4-(2-bromo-5-fluorophenyl)-5-hydroxy-1H-imidazol-2-one
CID 90726850
3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione
CID 91266966

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol (CID 91326082) is 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol is CSCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cc(Cl)ccc1O.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol?
The InChIKey is DEGHRRRCJPROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-27-8-13-17(12-6-10(20)2-5-16(12)24)23(19(26)18(13)25)11-3-4-14-15(7-11)22-9-21-14/h2-7,9,24-26H,8H2,1H3,(H,21,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol has a molecular weight of 401.88 g/mol, XLogP of 4.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol is sourced from PubChem (CID 91326082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).