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

C13H9ClFNO3S — CID 106696460

IUPACmethyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)sc1C(C)=O
InChIInChI=1S/C13H9ClFNO3S/c1-6(17)11-10(13(18)19-2)16-12(20-11)7-3-4-9(15)8(14)5-7/h3-5H,1-2H3
InChIKeyRTLMPHOEIZUZOV-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.59
Rot. Bonds3

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

methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 106696460) has the molecular formula C13H9ClFNO3S and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID106696460
Molecular FormulaC13H9ClFNO3S
Molecular Weight313.74 g/mol
Exact Mass313.00
IUPAC Namemethyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)sc1C(C)=O
InChIInChI=1S/C13H9ClFNO3S/c1-6(17)11-10(13(18)19-2)16-12(20-11)7-3-4-9(15)8(14)5-7/h3-5H,1-2H3
InChIKeyRTLMPHOEIZUZOV-UHFFFAOYSA-N
XLogP3.59
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306502
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605
5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696176
methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306371
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 107376113
methyl 3-fluoro-6-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636658

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 106696460) is methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccc(F)c(Cl)c2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RTLMPHOEIZUZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3S/c1-6(17)11-10(13(18)19-2)16-12(20-11)7-3-4-9(15)8(14)5-7/h3-5H,1-2H3.
What are the key properties of methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).