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

C14H13ClFN3O3S — CID 55449861

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C14H13ClFN3O3S/c1-7-12(13(17-2)23-19-7)14(21)22-6-11(20)18-10-5-8(15)3-4-9(10)16/h3-5,17H,6H2,1-2H3,(H,18,20)
InChIKeyTZLKLZPVUGCDRD-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.08
Rot. Bonds5

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

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 55449861) has the molecular formula C14H13ClFN3O3S and a molecular weight of 357.79 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID55449861
Molecular FormulaC14H13ClFN3O3S
Molecular Weight357.79 g/mol
Exact Mass357.04
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C14H13ClFN3O3S/c1-7-12(13(17-2)23-19-7)14(21)22-6-11(20)18-10-5-8(15)3-4-9(10)16/h3-5,17H,6H2,1-2H3,(H,18,20)
InChIKeyTZLKLZPVUGCDRD-UHFFFAOYSA-N
XLogP3.08
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528025
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27451625
[2-(3-iodoanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528032
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528020
[2-(4-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27450994
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 17421913
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27197266
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 8646640
1-[5-(5-chloro-2-fluoroanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79375825
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27451628

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 55449861) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is TZLKLZPVUGCDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3S/c1-7-12(13(17-2)23-19-7)14(21)22-6-11(20)18-10-5-8(15)3-4-9(10)16/h3-5,17H,6H2,1-2H3,(H,18,20).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 357.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 55449861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).