(E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine

C25H22Cl2F3N5S — CID 6906291

About (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine

(E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine (PubChem CID 6906291) has the molecular formula C25H22Cl2F3N5S and a molecular weight of 552.45 g/mol. Its IUPAC name is (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine
• PubChem CID: 6906291
• Molecular Formula: C25H22Cl2F3N5S
• Molecular Weight: 552.45 g/mol
• Exact Mass: 551.09
• IUPAC Name: (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine
• SMILES: CCCC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl
• InChI: InChI=1S/C25H22Cl2F3N5S/c1-3-4-12-31-24-35(22(15-36-24)17-8-10-19(26)11-9-17)32-14-21-16(2)33-34(23(21)27)20-7-5-6-18(13-20)25(28,29)30/h5-11,13-15H,3-4,12H2,1-2H3/b31-24-,32-14+
• InChIKey: YYIFORRBNMIDMQ-TZBDVBNPSA-N
• XLogP: 7.62
• TPSA: 47.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.45
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine?

The IUPAC name of (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine (CID 6906291) is (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine is CCCC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl.

What is the InChIKey of (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine?

The InChIKey is YYIFORRBNMIDMQ-TZBDVBNPSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5S/c1-3-4-12-31-24-35(22(15-36-24)17-8-10-19(26)11-9-17)32-14-21-16(2)33-34(23(21)27)20-7-5-6-18(13-20)25(28,29)30/h5-11,13-15H,3-4,12H2,1-2H3/b31-24-,32-14+.

What are the key properties of (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine?

(E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine has a molecular weight of 552.45 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6906291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).