2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

C22H17ClN2O3S — CID 58387099

IUPAC2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc(OCc4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C22H17ClN2O3S/c23-18-11-20-19(24-22(25-20)29-13-21(26)27)10-17(18)15-6-8-16(9-7-15)28-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25)(H,26,27)
InChIKeyXBWGEBWBTGYKHL-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.64
Rot. Bonds7

About 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 58387099) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID58387099
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc(OCc4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C22H17ClN2O3S/c23-18-11-20-19(24-22(25-20)29-13-21(26)27)10-17(18)15-6-8-16(9-7-15)28-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25)(H,26,27)
InChIKeyXBWGEBWBTGYKHL-UHFFFAOYSA-N
XLogP5.64
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-5-(2'-hydroxybiphenyl-4-yl)-1H-benzo[d]imidazol-2-ylthio)acetic acid
CID 45375932
2-{[2-(4-chloro-3-methylphenoxy)ethyl]sulfanyl}-1H-benzimidazole
CID 2282856
2-[2-(4-phenylphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 145974205
3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
CID 23654075
(3S,4R)-4-(5-Chloro-1H-benzoimidazol-2-ylsulfanyl)-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
CID 44564292
2-[(E)-4-(4-benzyloxyphenyl)but-3-enyl]sulfanyl-1H-benzimidazole
CID 72703282
6-chloro-2-[(2-phenylmethoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 145984831
6-chloro-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 145985581
Benzimidazole, 6-methyl-2-(2-phenoxyethylthio)-
CID 596413
N-(5-chloro-2-methoxyphenyl)-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1342313
5-chloro-2-[(2-phenoxyethyl)sulfanyl]-1H-1,3-benzodiazole
CID 1653593
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2336882

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 58387099) is 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(-c3ccc(OCc4ccccc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is XBWGEBWBTGYKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c23-18-11-20-19(24-22(25-20)29-13-21(26)27)10-17(18)15-6-8-16(9-7-15)28-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25)(H,26,27).
What are the key properties of 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 424.91 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-(4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58387099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).