2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid

C12H9N3O2S — CID 3000086

IUPAC2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2cscn2)nc2ccccc21
InChIInChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)
InChIKeyQJFKGTPZZBLCJY-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.24
Rot. Bonds3

About 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid

2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid (PubChem CID 3000086) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid
PubChem CID3000086
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2cscn2)nc2ccccc21
InChIInChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)
InChIKeyQJFKGTPZZBLCJY-UHFFFAOYSA-N
XLogP2.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid (CID 3000086) is 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(-c2cscn2)nc2ccccc21.
What is the InChIKey of 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid?
The InChIKey is QJFKGTPZZBLCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid?
2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid has a molecular weight of 259.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 3000086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).