2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C12H13N3O3S2 — CID 66381318

IUPAC2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCc1nc(C(=O)O)cs1)c1cccs1
InChIInChI=1S/C12H13N3O3S2/c1-7(9-3-2-4-19-9)14-12(18)13-5-10-15-8(6-20-10)11(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyGQXSBXMOYOVNOR-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.46
Rot. Bonds5

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

2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381318) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381318
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCc1nc(C(=O)O)cs1)c1cccs1
InChIInChI=1S/C12H13N3O3S2/c1-7(9-3-2-4-19-9)14-12(18)13-5-10-15-8(6-20-10)11(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyGQXSBXMOYOVNOR-UHFFFAOYSA-N
XLogP2.46
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379173
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
2-[[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245150
2-[(2-methoxypropylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 102699579
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381121
2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373012
(2S)-2-hydroxy-3-(1-thiophen-2-ylethylcarbamoylamino)propanoic acid
CID 107838444

Frequently Asked Questions

What is the IUPAC name of 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66381318) is 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCc1nc(C(=O)O)cs1)c1cccs1.
What is the InChIKey of 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GQXSBXMOYOVNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-7(9-3-2-4-19-9)14-12(18)13-5-10-15-8(6-20-10)11(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).