3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile

C12H6ClFN4S — CID 133346588

IUPAC3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1ccc(CNc2snc(Cl)c2C#N)c(F)c1
InChIInChI=1S/C12H6ClFN4S/c13-11-9(5-16)12(19-18-11)17-6-8-2-1-7(4-15)3-10(8)14/h1-3,17H,6H2
InChIKeyNAWJPCVHCKGHBZ-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.29
Rot. Bonds3

About 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 133346588) has the molecular formula C12H6ClFN4S and a molecular weight of 292.73 g/mol. Its IUPAC name is 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID133346588
Molecular FormulaC12H6ClFN4S
Molecular Weight292.73 g/mol
Exact Mass292.00
IUPAC Name3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1ccc(CNc2snc(Cl)c2C#N)c(F)c1
InChIInChI=1S/C12H6ClFN4S/c13-11-9(5-16)12(19-18-11)17-6-8-2-1-7(4-15)3-10(8)14/h1-3,17H,6H2
InChIKeyNAWJPCVHCKGHBZ-UHFFFAOYSA-N
XLogP3.29
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-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

4-[[(6-chloropyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 133346590
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
3-fluoro-4-[(1,3-thiazol-2-ylamino)methyl]benzonitrile
CID 63359664
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile
CID 133385513
3-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzonitrile
CID 61281030
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
CID 60716258
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile (CID 133346588) is 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile is N#Cc1ccc(CNc2snc(Cl)c2C#N)c(F)c1.
What is the InChIKey of 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is NAWJPCVHCKGHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN4S/c13-11-9(5-16)12(19-18-11)17-6-8-2-1-7(4-15)3-10(8)14/h1-3,17H,6H2.
What are the key properties of 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 292.73 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133346588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).