2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C13H13N3O3S — CID 66381121

IUPAC2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccccc1NC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H13N3O3S/c1-8-4-2-3-5-9(8)16-13(19)14-6-11-15-10(7-20-11)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,16,19)
InChIKeyGPHJJCFJOHKMLD-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.47
Rot. Bonds4

About 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381121) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381121
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccccc1NC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H13N3O3S/c1-8-4-2-3-5-9(8)16-13(19)14-6-11-15-10(7-20-11)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,16,19)
InChIKeyGPHJJCFJOHKMLD-UHFFFAOYSA-N
XLogP2.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2,3-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380158
2-[[(2,4-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378977
4-methyl-2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630189
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379173
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-[[(3-fluorophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381067
2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379765
2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381318
2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380511

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66381121) is 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccccc1NC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GPHJJCFJOHKMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-4-2-3-5-9(8)16-13(19)14-6-11-15-10(7-20-11)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,16,19).
What are the key properties of 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).