methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate

C13H11FN2O3S — CID 106696803

IUPACmethyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(F)cc2)sc1C(C)=O
InChIInChI=1S/C13H11FN2O3S/c1-7(17)11-10(12(18)19-2)16-13(20-11)15-9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,15,16)
InChIKeyUWDFWODTVKOVCA-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.02
Rot. Bonds4

About methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate (PubChem CID 106696803) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
PubChem CID106696803
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Namemethyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(F)cc2)sc1C(C)=O
InChIInChI=1S/C13H11FN2O3S/c1-7(17)11-10(12(18)19-2)16-13(20-11)15-9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,15,16)
InChIKeyUWDFWODTVKOVCA-UHFFFAOYSA-N
XLogP3.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696831
methyl 5-acetyl-2-[(6-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 106697935
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
1-[4-amino-2-(4-fluoroanilino)-1,3-thiazol-5-yl]ethanone
CID 4778814
methyl 5-acetyl-2-(3-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696860
methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
CID 106696789
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 115423111
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
2-(4-fluoroanilino)-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 30142552

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate (CID 106696803) is methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2ccc(F)cc2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is UWDFWODTVKOVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-7(17)11-10(12(18)19-2)16-13(20-11)15-9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,15,16).
What are the key properties of methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).