4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

C21H16ClF2N3OS — CID 145326583

About 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 145326583) has the molecular formula C21H16ClF2N3OS and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
• PubChem CID: 145326583
• Molecular Formula: C21H16ClF2N3OS
• Molecular Weight: 431.90 g/mol
• Exact Mass: 431.07
• IUPAC Name: 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
• SMILES: Cc1sc(N(Cc2ccc(CC(F)F)c(Cl)c2)c2ccc(C#N)cc2)nc1C=O
• InChI: InChI=1S/C21H16ClF2N3OS/c1-13-19(12-28)26-21(29-13)27(17-6-3-14(10-25)4-7-17)11-15-2-5-16(9-20(23)24)18(22)8-15/h2-8,12,20H,9,11H2,1H3
• InChIKey: ZKWVLBMRSNTWTQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.90
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?

The IUPAC name of 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 145326583) is 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

What is the SMILES notation for 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?

The canonical SMILES for 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1sc(N(Cc2ccc(CC(F)F)c(Cl)c2)c2ccc(C#N)cc2)nc1C=O.

What is the InChIKey of 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?

The InChIKey is ZKWVLBMRSNTWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3OS/c1-13-19(12-28)26-21(29-13)27(17-6-3-14(10-25)4-7-17)11-15-2-5-16(9-20(23)24)18(22)8-15/h2-8,12,20H,9,11H2,1H3.

What are the key properties of 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?

4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 431.90 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 145326583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).