6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid

C17H17N3O4S — CID 21441727

IUPAC6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid
SMILESO=C(O)CCCCCOC(=O)n1c(-c2cscn2)nc2ccccc21
InChIInChI=1S/C17H17N3O4S/c21-15(22)8-2-1-5-9-24-17(23)20-14-7-4-3-6-12(14)19-16(20)13-10-25-11-18-13/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,21,22)
InChIKeyINWRKEQXHFQZQC-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.79
Rot. Bonds7

About 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid

6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid (PubChem CID 21441727) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid
PubChem CID21441727
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid
SMILESO=C(O)CCCCCOC(=O)n1c(-c2cscn2)nc2ccccc21
InChIInChI=1S/C17H17N3O4S/c21-15(22)8-2-1-5-9-24-17(23)20-14-7-4-3-6-12(14)19-16(20)13-10-25-11-18-13/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,21,22)
InChIKeyINWRKEQXHFQZQC-UHFFFAOYSA-N
XLogP3.79
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid
CID 54373565
1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
CID 11425053
N-(2-phenylethyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17408127
N-(4-fluorophenyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 24513606
4-[1-(trifluoromethyl)benzimidazol-2-yl]-1,3-thiazole
CID 162665845
N-[(4-methylphenyl)methyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17489928
N-[[4-(sulfamoylmethyl)phenyl]methyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 41388137
N-[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 40718245
1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 59848652
4-oxo-4-(2-phenylbenzimidazol-1-yl)butanoic acid
CID 5063672
(2-methylbenzimidazol-1-yl)-(1,3-thiazol-4-yl)methanone
CID 84554105
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid?
The IUPAC name of 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid (CID 21441727) is 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid?
The canonical SMILES for 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid is O=C(O)CCCCCOC(=O)n1c(-c2cscn2)nc2ccccc21.
What is the InChIKey of 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid?
The InChIKey is INWRKEQXHFQZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-15(22)8-2-1-5-9-24-17(23)20-14-7-4-3-6-12(14)19-16(20)13-10-25-11-18-13/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,21,22).
What are the key properties of 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid?
6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid has a molecular weight of 359.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyhexanoic acid is sourced from PubChem (CID 21441727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).