2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H13N3O3S2 — CID 66381125

IUPAC2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1ccsc1)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H13N3O3S2/c1-15(5-8-2-3-19-6-8)12(18)13-4-10-14-9(7-20-10)11(16)17/h2-3,6-7H,4-5H2,1H3,(H,13,18)(H,16,17)
InChIKeyJHBAUADPGLLHMB-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.24
Rot. Bonds5

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

2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381125) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381125
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1ccsc1)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H13N3O3S2/c1-15(5-8-2-3-19-6-8)12(18)13-4-10-14-9(7-20-10)11(16)17/h2-3,6-7H,4-5H2,1H3,(H,13,18)(H,16,17)
InChIKeyJHBAUADPGLLHMB-UHFFFAOYSA-N
XLogP2.24
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373008
2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380375
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[[bis(prop-2-enyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378783
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379968
3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006
2-[[[(2,6-dimethylphenyl)methyl-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 138053549
2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380743
6-amino-N-methyl-N-(thiophen-3-ylmethyl)pyridazine-3-carboxamide
CID 62155302

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66381125) is 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CN(Cc1ccsc1)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JHBAUADPGLLHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-15(5-8-2-3-19-6-8)12(18)13-4-10-14-9(7-20-10)11(16)17/h2-3,6-7H,4-5H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).