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

C17H9ClF2N2O2S — CID 58387167

IUPAC2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(Cl)c(C#Cc3ccc(F)cc3F)cc2[nH]1
InChIInChI=1S/C17H9ClF2N2O2S/c18-12-7-15-14(21-17(22-15)25-8-16(23)24)5-10(12)2-1-9-3-4-11(19)6-13(9)20/h3-7H,8H2,(H,21,22)(H,23,24)
InChIKeyNMVCFHHRRFZMTA-UHFFFAOYSA-N
MW378.79 g/mol
LogP4.07
Rot. Bonds3

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

2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 58387167) has the molecular formula C17H9ClF2N2O2S and a molecular weight of 378.79 g/mol. Its IUPAC name is 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID58387167
Molecular FormulaC17H9ClF2N2O2S
Molecular Weight378.79 g/mol
Exact Mass378.00
IUPAC Name2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(Cl)c(C#Cc3ccc(F)cc3F)cc2[nH]1
InChIInChI=1S/C17H9ClF2N2O2S/c18-12-7-15-14(21-17(22-15)25-8-16(23)24)5-10(12)2-1-9-3-4-11(19)6-13(9)20/h3-7H,8H2,(H,21,22)(H,23,24)
InChIKeyNMVCFHHRRFZMTA-UHFFFAOYSA-N
XLogP4.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 58387167) is 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(Cl)c(C#Cc3ccc(F)cc3F)cc2[nH]1.
What is the InChIKey of 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is NMVCFHHRRFZMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N2O2S/c18-12-7-15-14(21-17(22-15)25-8-16(23)24)5-10(12)2-1-9-3-4-11(19)6-13(9)20/h3-7H,8H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 378.79 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58387167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).