5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile

C11H5BrF3N3OS — CID 16727924

IUPAC5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccc(Br)c(C(F)(F)F)c2)s[nH]c1=O
InChIInChI=1S/C11H5BrF3N3OS/c12-8-2-1-5(3-7(8)11(13,14)15)17-10-6(4-16)9(19)18-20-10/h1-3,17H,(H,18,19)
InChIKeyPGAHMTNUTNFXGH-UHFFFAOYSA-N
MW364.15 g/mol
LogP3.83
Rot. Bonds2

About 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727924) has the molecular formula C11H5BrF3N3OS and a molecular weight of 364.15 g/mol. Its IUPAC name is 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727924
Molecular FormulaC11H5BrF3N3OS
Molecular Weight364.15 g/mol
Exact Mass362.93
IUPAC Name5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccc(Br)c(C(F)(F)F)c2)s[nH]c1=O
InChIInChI=1S/C11H5BrF3N3OS/c12-8-2-1-5(3-7(8)11(13,14)15)17-10-6(4-16)9(19)18-20-10/h1-3,17H,(H,18,19)
InChIKeyPGAHMTNUTNFXGH-UHFFFAOYSA-N
XLogP3.83
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile 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

5-(3-bromo-4-hydroxy-5-phenylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 58712497
3-oxo-5-[4-(4-propylcyclohexyl)anilino]-1,2-thiazole-4-carbonitrile
CID 16727906
5-(3,5-difluoro-4-isocyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 58712290
5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
CID 157358994
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 64854761
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375707
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
2-[4-bromo-3-(trifluoromethyl)anilino]-N-(4-cyanophenyl)acetamide
CID 9104278
4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 114837184
3-bromo-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 122237209
N-[4-bromo-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3734435

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727924) is 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2ccc(Br)c(C(F)(F)F)c2)s[nH]c1=O.
What is the InChIKey of 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is PGAHMTNUTNFXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3N3OS/c12-8-2-1-5(3-7(8)11(13,14)15)17-10-6(4-16)9(19)18-20-10/h1-3,17H,(H,18,19).
What are the key properties of 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 364.15 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).