N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine

C27H23Cl3N4OS — CID 4003636

About N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine

N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine (PubChem CID 4003636) has the molecular formula C27H23Cl3N4OS and a molecular weight of 557.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 4003636
• Molecular Formula: C27H23Cl3N4OS
• Molecular Weight: 557.93 g/mol
• Exact Mass: 556.07
• IUPAC Name: N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine
• SMILES: CC(=Nn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1ccccc1Cl)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C27H23Cl3N4OS/c1-18(19-6-9-21(10-7-19)33-12-14-35-15-13-33)32-34-26(20-8-11-22(28)24(30)16-20)17-36-27(34)31-25-5-3-2-4-23(25)29/h2-11,16-17H,12-15H2,1H3/b31-27-,32-18?
• InChIKey: UTRDVJGVFLKTIR-FUSFQJDMSA-N
• XLogP: 7.52
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.93
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine (CID 4003636) is N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine.

What is the SMILES notation for N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1ccccc1Cl)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine?

The InChIKey is UTRDVJGVFLKTIR-FUSFQJDMSA-N. The full InChI is InChI=1S/C27H23Cl3N4OS/c1-18(19-6-9-21(10-7-19)33-12-14-35-15-13-33)32-34-26(20-8-11-22(28)24(30)16-20)17-36-27(34)31-25-5-3-2-4-23(25)29/h2-11,16-17H,12-15H2,1H3/b31-27-,32-18?.

What are the key properties of N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine?

N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 557.93 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 4003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).