2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H18N2O3S — CID 9158614

IUPAC2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(NC(=O)[C@H](C)c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C16H18N2O3S/c1-4-11-5-7-12(8-6-11)18-14(19)9(2)15-17-10(3)13(22-15)16(20)21/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyZTIWLLWXZFBBMN-VIFPVBQESA-N
MW318.40 g/mol
LogP3.45
Rot. Bonds5

About 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9158614) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9158614
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(NC(=O)[C@H](C)c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C16H18N2O3S/c1-4-11-5-7-12(8-6-11)18-14(19)9(2)15-17-10(3)13(22-15)16(20)21/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyZTIWLLWXZFBBMN-VIFPVBQESA-N
XLogP3.45
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[1-(4-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxylic acid
CID 16642345
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9158618
2-(1-anilino-1-oxopropan-2-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 82154772
2-(4-ethylphenyl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 27674605
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499741
2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39163885
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
2-[(dimethylamino)methyl]-N-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 110387274
N-(4-ethylphenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387139
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721123
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39163887

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9158614) is 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1ccc(NC(=O)[C@H](C)c2nc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZTIWLLWXZFBBMN-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-11-5-7-12(8-6-11)18-14(19)9(2)15-17-10(3)13(22-15)16(20)21/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t9-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9158614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).