3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol

C18H14ClN3O2S — CID 91899567

IUPAC3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol
SMILESOc1cc(SCc2nc3ccccc3[nH]2)c(O)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H14ClN3O2S/c19-11-4-3-5-12(8-11)22-17(23)9-15(18(22)24)25-10-16-20-13-6-1-2-7-14(13)21-16/h1-9,23-24H,10H2,(H,20,21)
InChIKeyVRAUPFQIYYZBDK-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.71
Rot. Bonds4

About 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol

3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol (PubChem CID 91899567) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol
PubChem CID91899567
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol
SMILESOc1cc(SCc2nc3ccccc3[nH]2)c(O)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H14ClN3O2S/c19-11-4-3-5-12(8-11)22-17(23)9-15(18(22)24)25-10-16-20-13-6-1-2-7-14(13)21-16/h1-9,23-24H,10H2,(H,20,21)
InChIKeyVRAUPFQIYYZBDK-UHFFFAOYSA-N
XLogP4.71
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol
CID 91899110
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 2090188
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
CID 163329785
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
CID 614420
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 5039277
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3991552
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1342803
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3-chlorophenyl)ethanone
CID 43218263
2-[(1-phenylimidazol-2-yl)sulfanylmethyl]-1H-benzimidazole;dihydrochloride
CID 3027343
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)acetamide
CID 8762462
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
4-(1H-benzimidazol-2-ylmethylsulfanyl)pyridin-3-amine
CID 43299793

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol (CID 91899567) is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol is Oc1cc(SCc2nc3ccccc3[nH]2)c(O)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol?
The InChIKey is VRAUPFQIYYZBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c19-11-4-3-5-12(8-11)22-17(23)9-15(18(22)24)25-10-16-20-13-6-1-2-7-14(13)21-16/h1-9,23-24H,10H2,(H,20,21).
What are the key properties of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol?
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol has a molecular weight of 371.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol is sourced from PubChem (CID 91899567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).