4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine

C29H21Cl2N3OS — CID 3127407

About 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine (PubChem CID 3127407) has the molecular formula C29H21Cl2N3OS and a molecular weight of 530.48 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine
• PubChem CID: 3127407
• Molecular Formula: C29H21Cl2N3OS
• Molecular Weight: 530.48 g/mol
• Exact Mass: 529.08
• IUPAC Name: 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine
• SMILES: Clc1ccc(-c2nc(NN=Cc3ccc(OCc4ccccc4Cl)cc3)sc2-c2ccccc2)cc1
• InChI: InChI=1S/C29H21Cl2N3OS/c30-24-14-12-21(13-15-24)27-28(22-6-2-1-3-7-22)36-29(33-27)34-32-18-20-10-16-25(17-11-20)35-19-23-8-4-5-9-26(23)31/h1-18H,19H2,(H,33,34)
• InChIKey: PUNFVFOYWLHHHX-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine?

The IUPAC name of 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine (CID 3127407) is 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine is Clc1ccc(-c2nc(NN=Cc3ccc(OCc4ccccc4Cl)cc3)sc2-c2ccccc2)cc1.

What is the InChIKey of 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine?

The InChIKey is PUNFVFOYWLHHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3OS/c30-24-14-12-21(13-15-24)27-28(22-6-2-1-3-7-22)36-29(33-27)34-32-18-20-10-16-25(17-11-20)35-19-23-8-4-5-9-26(23)31/h1-18H,19H2,(H,33,34).

What are the key properties of 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine?

4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine has a molecular weight of 530.48 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 3127407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).