[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate

C13H11F2N3O3S — CID 8646640

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1nsc(N)c1C(=O)OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H11F2N3O3S/c1-6-11(12(16)22-18-6)13(20)21-5-10(19)17-7-2-3-8(14)9(15)4-7/h2-4H,5,16H2,1H3,(H,17,19)
InChIKeyVQZRTNMZLVWXPA-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.11
Rot. Bonds4

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

[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 8646640) has the molecular formula C13H11F2N3O3S and a molecular weight of 327.31 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID8646640
Molecular FormulaC13H11F2N3O3S
Molecular Weight327.31 g/mol
Exact Mass327.05
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1nsc(N)c1C(=O)OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H11F2N3O3S/c1-6-11(12(16)22-18-6)13(20)21-5-10(19)17-7-2-3-8(14)9(15)4-7/h2-4H,5,16H2,1H3,(H,17,19)
InChIKeyVQZRTNMZLVWXPA-UHFFFAOYSA-N
XLogP2.11
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.11
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-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825006
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660575
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 55449861
[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 2335239
[2-(3-iodoanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528032
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 17421913
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
(4-chlorophenyl)methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 78915343
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7203949

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate (CID 8646640) is [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate is Cc1nsc(N)c1C(=O)OCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is VQZRTNMZLVWXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3S/c1-6-11(12(16)22-18-6)13(20)21-5-10(19)17-7-2-3-8(14)9(15)4-7/h2-4H,5,16H2,1H3,(H,17,19).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 327.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 8646640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).