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

C17H10ClFN2O2S — CID 58387101

IUPAC2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(Cl)c(C#Cc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C17H10ClFN2O2S/c18-13-8-15-14(20-17(21-15)24-9-16(22)23)7-11(13)4-1-10-2-5-12(19)6-3-10/h2-3,5-8H,9H2,(H,20,21)(H,22,23)
InChIKeyBOJWLLFDQGOZKT-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.93
Rot. Bonds3

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

2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 58387101) has the molecular formula C17H10ClFN2O2S and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID58387101
Molecular FormulaC17H10ClFN2O2S
Molecular Weight360.80 g/mol
Exact Mass360.01
IUPAC Name2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(Cl)c(C#Cc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C17H10ClFN2O2S/c18-13-8-15-14(20-17(21-15)24-9-16(22)23)7-11(13)4-1-10-2-5-12(19)6-3-10/h2-3,5-8H,9H2,(H,20,21)(H,22,23)
InChIKeyBOJWLLFDQGOZKT-UHFFFAOYSA-N
XLogP3.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.93
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-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 58387101) is 2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(Cl)c(C#Cc3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of 2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is BOJWLLFDQGOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2S/c18-13-8-15-14(20-17(21-15)24-9-16(22)23)7-11(13)4-1-10-2-5-12(19)6-3-10/h2-3,5-8H,9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 360.80 g/mol, XLogP of 3.93, 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-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58387101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).