2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid

C13H13N3O3S — CID 81273300

IUPAC2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(NCc2nc(C(=O)O)cs2)ccc1C(N)=O
InChIInChI=1S/C13H13N3O3S/c1-7-4-8(2-3-9(7)12(14)17)15-5-11-16-10(6-20-11)13(18)19/h2-4,6,15H,5H2,1H3,(H2,14,17)(H,18,19)
InChIKeyMSLZKBTULSSZLG-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.86
Rot. Bonds5

About 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 81273300) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID81273300
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(NCc2nc(C(=O)O)cs2)ccc1C(N)=O
InChIInChI=1S/C13H13N3O3S/c1-7-4-8(2-3-9(7)12(14)17)15-5-11-16-10(6-20-11)13(18)19/h2-4,6,15H,5H2,1H3,(H2,14,17)(H,18,19)
InChIKeyMSLZKBTULSSZLG-UHFFFAOYSA-N
XLogP1.86
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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-[[(3-carbamoyl-6-methyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381269
2-[(4-carbamoyl-2-chloroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380508
2-[[(3-carbamoyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379723
2-[[(3-methyl-4-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380116
4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 66378065
2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379336
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyridine-2-carboxamide
CID 54913654
5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 81261708
2-[[(5-methylpyrimidin-2-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378949
2-[2-[(2-carbamoyl-4-pyridinyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373373
2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470
2-[[(2-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid (CID 81273300) is 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(NCc2nc(C(=O)O)cs2)ccc1C(N)=O.
What is the InChIKey of 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MSLZKBTULSSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-4-8(2-3-9(7)12(14)17)15-5-11-16-10(6-20-11)13(18)19/h2-4,6,15H,5H2,1H3,(H2,14,17)(H,18,19).
What are the key properties of 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 81273300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).