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

C15H16FN3O3S — CID 9327549

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)Nc1ccc(C)cc1F
InChIInChI=1S/C15H16FN3O3S/c1-8-4-5-11(10(16)6-8)18-12(20)7-22-15(21)13-9(2)19-23-14(13)17-3/h4-6,17H,7H2,1-3H3,(H,18,20)
InChIKeyRSABBDLHRQESHO-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.74
Rot. Bonds5

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

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 9327549) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID9327549
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)Nc1ccc(C)cc1F
InChIInChI=1S/C15H16FN3O3S/c1-8-4-5-11(10(16)6-8)18-12(20)7-22-15(21)13-9(2)19-23-14(13)17-3/h4-6,17H,7H2,1-3H3,(H,18,20)
InChIKeyRSABBDLHRQESHO-UHFFFAOYSA-N
XLogP2.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 9327549) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCC(=O)Nc1ccc(C)cc1F.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is RSABBDLHRQESHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-8-4-5-11(10(16)6-8)18-12(20)7-22-15(21)13-9(2)19-23-14(13)17-3/h4-6,17H,7H2,1-3H3,(H,18,20).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 9327549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).