2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

C22H16ClFN2O3S — CID 58387146

IUPAC2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc(OCc4ccccc4)c(F)c3)c(Cl)cc2[nH]1
InChIInChI=1S/C22H16ClFN2O3S/c23-16-10-19-18(25-22(26-19)30-12-21(27)28)9-15(16)14-6-7-20(17(24)8-14)29-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,25,26)(H,27,28)
InChIKeySVCOWWFTYKTJCX-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.78
Rot. Bonds7

About 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 58387146) has the molecular formula C22H16ClFN2O3S and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID58387146
Molecular FormulaC22H16ClFN2O3S
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC Name2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc(OCc4ccccc4)c(F)c3)c(Cl)cc2[nH]1
InChIInChI=1S/C22H16ClFN2O3S/c23-16-10-19-18(25-22(26-19)30-12-21(27)28)9-15(16)14-6-7-20(17(24)8-14)29-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,25,26)(H,27,28)
InChIKeySVCOWWFTYKTJCX-UHFFFAOYSA-N
XLogP5.78
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 58387146) is 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(-c3ccc(OCc4ccccc4)c(F)c3)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is SVCOWWFTYKTJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S/c23-16-10-19-18(25-22(26-19)30-12-21(27)28)9-15(16)14-6-7-20(17(24)8-14)29-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,25,26)(H,27,28).
What are the key properties of 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 442.90 g/mol, XLogP of 5.78, 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-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58387146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).