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

C21H15ClN2O3S — CID 45375932

IUPAC2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C21H15ClN2O3S/c22-16-10-18-17(23-21(24-18)28-11-20(26)27)9-15(16)13-7-5-12(6-8-13)14-3-1-2-4-19(14)25/h1-10,25H,11H2,(H,23,24)(H,26,27)
InChIKeyPEBVCCGQJKEUJM-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.43
Rot. Bonds5

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

2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 45375932) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID45375932
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C21H15ClN2O3S/c22-16-10-18-17(23-21(24-18)28-11-20(26)27)9-15(16)13-7-5-12(6-8-13)14-3-1-2-4-19(14)25/h1-10,25H,11H2,(H,23,24)(H,26,27)
InChIKeyPEBVCCGQJKEUJM-UHFFFAOYSA-N
XLogP5.43
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 45375932) is 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is PEBVCCGQJKEUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c22-16-10-18-17(23-21(24-18)28-11-20(26)27)9-15(16)13-7-5-12(6-8-13)14-3-1-2-4-19(14)25/h1-10,25H,11H2,(H,23,24)(H,26,27).
What are the key properties of 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 410.88 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 45375932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).