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

C12H10ClFN2OS — CID 4816637

IUPAC1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C
InChIInChI=1S/C12H10ClFN2OS/c1-6-11(7(2)17)18-12(15-6)16-8-3-4-10(14)9(13)5-8/h3-5H,1-2H3,(H,15,16)
InChIKeyWQXUYXIEOKKNLE-UHFFFAOYSA-N
MW284.74 g/mol
LogP4.19
Rot. Bonds3

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

1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 4816637) has the molecular formula C12H10ClFN2OS and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID4816637
Molecular FormulaC12H10ClFN2OS
Molecular Weight284.74 g/mol
Exact Mass284.02
IUPAC Name1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C
InChIInChI=1S/C12H10ClFN2OS/c1-6-11(7(2)17)18-12(15-6)16-8-3-4-10(14)9(13)5-8/h3-5H,1-2H3,(H,15,16)
InChIKeyWQXUYXIEOKKNLE-UHFFFAOYSA-N
XLogP4.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 2551101
methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667
1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 118732493
1-[2-(2,4-dichloroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4185103
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
1-[2-(4-hydroxyanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 169101363
1-[4-methyl-2-(3-propan-2-ylanilino)-1,3-thiazol-5-yl]ethanone
CID 47302553
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
2-(4-chloroanilino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53338422
4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methylbenzenesulfonamide
CID 13162308
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 4816637) is 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C.
What is the InChIKey of 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is WQXUYXIEOKKNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2OS/c1-6-11(7(2)17)18-12(15-6)16-8-3-4-10(14)9(13)5-8/h3-5H,1-2H3,(H,15,16).
What are the key properties of 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 284.74 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 4816637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).