4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid

C13H13N3O3S — CID 66378065

IUPAC4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)c2csc(CN)n2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-7-4-8(2-3-9(7)13(18)19)15-12(17)10-6-20-11(5-14)16-10/h2-4,6H,5,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyIUGXCCCACRGIKK-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.86
Rot. Bonds4

About 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid

4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 66378065) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid
PubChem CID66378065
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)c2csc(CN)n2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-7-4-8(2-3-9(7)13(18)19)15-12(17)10-6-20-11(5-14)16-10/h2-4,6H,5,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyIUGXCCCACRGIKK-UHFFFAOYSA-N
XLogP1.86
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 107574146
N-(5-acetamido-2-methylphenyl)-2-(aminomethyl)-1,3-thiazole-4-carboxamide
CID 66376845
4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 107795142
2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
2-(aminomethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66377436
2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide
CID 113266598
2-(aminomethyl)-N-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119889603
2-(aminomethyl)-N-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66377615
2-(aminomethyl)-N-(3,4-dipropoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119679447
2-(aminomethyl)-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 66378461
2-(aminomethyl)-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119713279
2-(aminomethyl)-N-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119707103

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid (CID 66378065) is 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid is Cc1cc(NC(=O)c2csc(CN)n2)ccc1C(=O)O.
What is the InChIKey of 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid?
The InChIKey is IUGXCCCACRGIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-4-8(2-3-9(7)13(18)19)15-12(17)10-6-20-11(5-14)16-10/h2-4,6H,5,14H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid?
4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 66378065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).