3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid

C15H15N3O2S — CID 82773890

IUPAC3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCc1nc(C)c(C(C)n2cnc3ccc(C(=O)O)cc32)s1
InChIInChI=1S/C15H15N3O2S/c1-8-14(21-10(3)17-8)9(2)18-7-16-12-5-4-11(15(19)20)6-13(12)18/h4-7,9H,1-3H3,(H,19,20)
InChIKeyLTNKIMWSVLVEMU-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.42
Rot. Bonds3

About 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid

3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 82773890) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID82773890
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCc1nc(C)c(C(C)n2cnc3ccc(C(=O)O)cc32)s1
InChIInChI=1S/C15H15N3O2S/c1-8-14(21-10(3)17-8)9(2)18-7-16-12-5-4-11(15(19)20)6-13(12)18/h4-7,9H,1-3H3,(H,19,20)
InChIKeyLTNKIMWSVLVEMU-UHFFFAOYSA-N
XLogP3.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid (CID 82773890) is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid is Cc1nc(C)c(C(C)n2cnc3ccc(C(=O)O)cc32)s1.
What is the InChIKey of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is LTNKIMWSVLVEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-8-14(21-10(3)17-8)9(2)18-7-16-12-5-4-11(15(19)20)6-13(12)18/h4-7,9H,1-3H3,(H,19,20).
What are the key properties of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid?
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82773890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).