1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone

C13H10ClF3N2OS — CID 118732493

IUPAC1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1C
InChIInChI=1S/C13H10ClF3N2OS/c1-6-11(7(2)20)21-12(18-6)19-8-3-4-10(14)9(5-8)13(15,16)17/h3-5H,1-2H3,(H,18,19)
InChIKeyKMMAFOMEQVAUIA-UHFFFAOYSA-N
MW334.75 g/mol
LogP5.07
Rot. Bonds3

About 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 118732493) has the molecular formula C13H10ClF3N2OS and a molecular weight of 334.75 g/mol. Its IUPAC name is 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID118732493
Molecular FormulaC13H10ClF3N2OS
Molecular Weight334.75 g/mol
Exact Mass334.02
IUPAC Name1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1C
InChIInChI=1S/C13H10ClF3N2OS/c1-6-11(7(2)20)21-12(18-6)19-8-3-4-10(14)9(5-8)13(15,16)17/h3-5H,1-2H3,(H,18,19)
InChIKeyKMMAFOMEQVAUIA-UHFFFAOYSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.75
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4816637
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
1-[2-(4-hydroxyanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 169101363
ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropanecarbonylamino)-1,3-thiazole-5-carboxylate
CID 118732501
1-[2-(2,4-dichloroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4185103
2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 59802438
4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methylbenzenesulfonamide
CID 13162308
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 7576779
1-[4-methyl-2-(3-propan-2-ylanilino)-1,3-thiazol-5-yl]ethanone
CID 47302553
2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 2551101
2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 116700991
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110863765

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 118732493) is 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1C.
What is the InChIKey of 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is KMMAFOMEQVAUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2OS/c1-6-11(7(2)20)21-12(18-6)19-8-3-4-10(14)9(5-8)13(15,16)17/h3-5H,1-2H3,(H,18,19).
What are the key properties of 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 334.75 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 118732493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).