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

C13H11N3O2S — CID 115543314

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1ncc(Cn2cnc3c(C(=O)O)cccc32)s1
InChIInChI=1S/C13H11N3O2S/c1-8-14-5-9(19-8)6-16-7-15-12-10(13(17)18)3-2-4-11(12)16/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeySVMQFRFUKMNYNW-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.55
Rot. Bonds3

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

1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115543314) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115543314
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1ncc(Cn2cnc3c(C(=O)O)cccc32)s1
InChIInChI=1S/C13H11N3O2S/c1-8-14-5-9(19-8)6-16-7-15-12-10(13(17)18)3-2-4-11(12)16/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeySVMQFRFUKMNYNW-UHFFFAOYSA-N
XLogP2.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 113332237
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543861
1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543397
1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543615
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191
1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
CID 114162760
1-[2-(2-hydroxyethyl)pentyl]benzimidazole-4-carboxylic acid
CID 106116847
1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid
CID 106717156
1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-2-carboxylic acid
CID 63019955

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid (CID 115543314) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid is Cc1ncc(Cn2cnc3c(C(=O)O)cccc32)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is SVMQFRFUKMNYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-8-14-5-9(19-8)6-16-7-15-12-10(13(17)18)3-2-4-11(12)16/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 273.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).