3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

C14H13N3O3S — CID 115931651

IUPAC3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCc1csc(CCn2c(=O)[nH]c3cccc(C(=O)O)c32)n1
InChIInChI=1S/C14H13N3O3S/c1-8-7-21-11(15-8)5-6-17-12-9(13(18)19)3-2-4-10(12)16-14(17)20/h2-4,7H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyUGMXJKQGHCNDOO-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.04
Rot. Bonds4

About 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931651) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931651
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCc1csc(CCn2c(=O)[nH]c3cccc(C(=O)O)c32)n1
InChIInChI=1S/C14H13N3O3S/c1-8-7-21-11(15-8)5-6-17-12-9(13(18)19)3-2-4-10(12)16-14(17)20/h2-4,7H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyUGMXJKQGHCNDOO-UHFFFAOYSA-N
XLogP2.04
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933343
5-amino-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazol-2-one
CID 110491594
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 112576480
3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115990309
3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113466586
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630
2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933345
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931682
4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63239871
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 1497777
3-(3-methylphenyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931444
4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931540

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931651) is 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is Cc1csc(CCn2c(=O)[nH]c3cccc(C(=O)O)c32)n1.
What is the InChIKey of 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is UGMXJKQGHCNDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8-7-21-11(15-8)5-6-17-12-9(13(18)19)3-2-4-10(12)16-14(17)20/h2-4,7H,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).