3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid

C13H14N2O3S2 — CID 79402943

IUPAC3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCc2cccs2)c1C(=O)O
InChIInChI=1S/C13H14N2O3S2/c1-8-11(13(17)18)12(20-14-8)15(2)10(16)6-5-9-4-3-7-19-9/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyJFDGUZZZALHYGW-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.81
Rot. Bonds5

About 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402943) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402943
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCc2cccs2)c1C(=O)O
InChIInChI=1S/C13H14N2O3S2/c1-8-11(13(17)18)12(20-14-8)15(2)10(16)6-5-9-4-3-7-19-9/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyJFDGUZZZALHYGW-UHFFFAOYSA-N
XLogP2.81
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[methyl-[2-(3-methylphenyl)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79397623
N-methyl-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 110723376
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402471
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634
N-methyl-N-quinoxalin-6-yl-3-thiophen-2-ylpropanamide
CID 110869527
3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402238
ethyl 2-[methyl(3-thiophen-2-ylpropanoyl)amino]acetate
CID 55003743
4,6-dimethyl-2-[methyl(2-thiophen-2-ylethyl)amino]pyridine-3-carboxylic acid
CID 79494614
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832
N-[2-(dimethylamino)ethyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 70852374
5-[(2,5-difluorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397486
5-[(4-fluoro-3-methylbenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397367

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79402943) is 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CCc2cccs2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is JFDGUZZZALHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-8-11(13(17)18)12(20-14-8)15(2)10(16)6-5-9-4-3-7-19-9/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).