1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid

C13H11N3O3S — CID 115541484

IUPAC1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCc1ncsc1Cn1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H11N3O3S/c1-7-10(20-6-14-7)5-16-9-4-2-3-8(12(17)18)11(9)15-13(16)19/h2-4,6H,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyASHMVZKYJLQIPK-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.84
Rot. Bonds3

About 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid

1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541484) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541484
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCc1ncsc1Cn1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H11N3O3S/c1-7-10(20-6-14-7)5-16-9-4-2-3-8(12(17)18)11(9)15-13(16)19/h2-4,6H,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyASHMVZKYJLQIPK-UHFFFAOYSA-N
XLogP1.84
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931656
2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541256
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875603
2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933362
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
5-ethyl-6-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione
CID 112600745
2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541342
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541484) is 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is Cc1ncsc1Cn1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is ASHMVZKYJLQIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-7-10(20-6-14-7)5-16-9-4-2-3-8(12(17)18)11(9)15-13(16)19/h2-4,6H,5H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).