5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid

C12H7ClN2O3S — CID 68714753

IUPAC5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O
InChIInChI=1S/C12H7ClN2O3S/c13-6-1-2-8-7(3-6)14-5-15(8)10-4-9(16)11(19-10)12(17)18/h1-5,16H,(H,17,18)
InChIKeyYGMILUJAPDMOKJ-UHFFFAOYSA-N
MW294.72 g/mol
LogP3.14
Rot. Bonds2

About 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid

5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid (PubChem CID 68714753) has the molecular formula C12H7ClN2O3S and a molecular weight of 294.72 g/mol. Its IUPAC name is 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid
PubChem CID68714753
Molecular FormulaC12H7ClN2O3S
Molecular Weight294.72 g/mol
Exact Mass293.99
IUPAC Name5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O
InChIInChI=1S/C12H7ClN2O3S/c13-6-1-2-8-7(3-6)14-5-15(8)10-4-9(16)11(19-10)12(17)18/h1-5,16H,(H,17,18)
InChIKeyYGMILUJAPDMOKJ-UHFFFAOYSA-N
XLogP3.14
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid?
The IUPAC name of 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid (CID 68714753) is 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid?
The canonical SMILES for 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid is O=C(O)c1sc(-n2cnc3cc(Cl)ccc32)cc1O.
What is the InChIKey of 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid?
The InChIKey is YGMILUJAPDMOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3S/c13-6-1-2-8-7(3-6)14-5-15(8)10-4-9(16)11(19-10)12(17)18/h1-5,16H,(H,17,18).
What are the key properties of 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid?
5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid has a molecular weight of 294.72 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorobenzimidazol-1-yl)-3-hydroxythiophene-2-carboxylic acid is sourced from PubChem (CID 68714753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).