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

C19H21N3O4S — CID 54373565

IUPAC4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid
SMILESCCCCC(CCC(=O)O)OC(=O)n1c(-c2cscn2)nc2ccccc21
InChIInChI=1S/C19H21N3O4S/c1-2-3-6-13(9-10-17(23)24)26-19(25)22-16-8-5-4-7-14(16)21-18(22)15-11-27-12-20-15/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H,23,24)
InChIKeyUUXHSFOKCADTAT-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.57
Rot. Bonds8

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

4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid (PubChem CID 54373565) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid
PubChem CID54373565
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid
SMILESCCCCC(CCC(=O)O)OC(=O)n1c(-c2cscn2)nc2ccccc21
InChIInChI=1S/C19H21N3O4S/c1-2-3-6-13(9-10-17(23)24)26-19(25)22-16-8-5-4-7-14(16)21-18(22)15-11-27-12-20-15/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H,23,24)
InChIKeyUUXHSFOKCADTAT-UHFFFAOYSA-N
XLogP4.57
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid?
The IUPAC name of 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid (CID 54373565) is 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid.
What is the SMILES notation for 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid?
The canonical SMILES for 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid is CCCCC(CCC(=O)O)OC(=O)n1c(-c2cscn2)nc2ccccc21.
What is the InChIKey of 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid?
The InChIKey is UUXHSFOKCADTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-2-3-6-13(9-10-17(23)24)26-19(25)22-16-8-5-4-7-14(16)21-18(22)15-11-27-12-20-15/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H,23,24).
What are the key properties of 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid?
4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid has a molecular weight of 387.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-4-yl)benzimidazole-1-carbonyl]oxyoctanoic acid is sourced from PubChem (CID 54373565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).