2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate

C15H15N2O3S- — CID 9158338

IUPAC2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate
SMILESCc1cccc(NC(=O)[C@@H](C)c2nc(C(=O)[O-])cs2)c1C
InChIInChI=1S/C15H16N2O3S/c1-8-5-4-6-11(9(8)2)16-13(18)10(3)14-17-12(7-21-14)15(19)20/h4-7,10H,1-3H3,(H,16,18)(H,19,20)/p-1/t10-/m1/s1
InChIKeyQUPJLSNUYLVFKY-SNVBAGLBSA-M
MW303.36 g/mol
LogP1.87
Rot. Bonds4

About 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate

2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 9158338) has the molecular formula C15H15N2O3S- and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID9158338
Molecular FormulaC15H15N2O3S-
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate
SMILESCc1cccc(NC(=O)[C@@H](C)c2nc(C(=O)[O-])cs2)c1C
InChIInChI=1S/C15H16N2O3S/c1-8-5-4-6-11(9(8)2)16-13(18)10(3)14-17-12(7-21-14)15(19)20/h4-7,10H,1-3H3,(H,16,18)(H,19,20)/p-1/t10-/m1/s1
InChIKeyQUPJLSNUYLVFKY-SNVBAGLBSA-M
XLogP1.87
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158574
2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642334
2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158127
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
2-(3-aminophenyl)-N-(2,3-dimethylphenyl)propanamide
CID 106590698
2-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642338
2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642331
N,N'-bis(2,3-dimethylphenyl)-2-phenylpropanediamide
CID 3393245
2-[[(2,3-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380158
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390801
2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid
CID 66388794

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate (CID 9158338) is 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate is Cc1cccc(NC(=O)[C@@H](C)c2nc(C(=O)[O-])cs2)c1C.
What is the InChIKey of 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is QUPJLSNUYLVFKY-SNVBAGLBSA-M. The full InChI is InChI=1S/C15H16N2O3S/c1-8-5-4-6-11(9(8)2)16-13(18)10(3)14-17-12(7-21-14)15(19)20/h4-7,10H,1-3H3,(H,16,18)(H,19,20)/p-1/t10-/m1/s1.
What are the key properties of 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate?
2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9158338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).