[2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C14H13FN2O3S — CID 27450994

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3S/c1-8-12(13(16-2)21-17-8)14(19)20-7-11(18)9-3-5-10(15)6-4-9/h3-6,16H,7H2,1-2H3
InChIKeyXPGQGLVTDRUTMZ-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.67
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 27450994) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID27450994
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3S/c1-8-12(13(16-2)21-17-8)14(19)20-7-11(18)9-3-5-10(15)6-4-9/h3-6,16H,7H2,1-2H3
InChIKeyXPGQGLVTDRUTMZ-UHFFFAOYSA-N
XLogP2.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 17436750
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 17421913
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 124614619
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 55449861
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27194611
3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 113221509
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 104562922
[2-(4-fluorophenyl)-2-oxoethyl] N-methylcarbamate
CID 144688613
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196190
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27451625
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27197266

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 27450994) is [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is XPGQGLVTDRUTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8-12(13(16-2)21-17-8)14(19)20-7-11(18)9-3-5-10(15)6-4-9/h3-6,16H,7H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 27450994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).