3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one

C13H11ClFNO2S — CID 71851370

IUPAC3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1cc(C(=O)Cn2c(C)csc2=O)c(Cl)cc1F
InChIInChI=1S/C13H11ClFNO2S/c1-7-3-9(10(14)4-11(7)15)12(17)5-16-8(2)6-19-13(16)18/h3-4,6H,5H2,1-2H3
InChIKeyNZNGYDPSIBLMOM-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.20
Rot. Bonds3

About 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one

3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 71851370) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
PubChem CID71851370
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1cc(C(=O)Cn2c(C)csc2=O)c(Cl)cc1F
InChIInChI=1S/C13H11ClFNO2S/c1-7-3-9(10(14)4-11(7)15)12(17)5-16-8(2)6-19-13(16)18/h3-4,6H,5H2,1-2H3
InChIKeyNZNGYDPSIBLMOM-UHFFFAOYSA-N
XLogP3.20
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one (CID 71851370) is 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one is Cc1cc(C(=O)Cn2c(C)csc2=O)c(Cl)cc1F.
What is the InChIKey of 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is NZNGYDPSIBLMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c1-7-3-9(10(14)4-11(7)15)12(17)5-16-8(2)6-19-13(16)18/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 299.75 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 71851370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).