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

C23H17Cl2N3OS — CID 42336661

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

4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 42336661) has the molecular formula C23H17Cl2N3OS and a molecular weight of 454.38 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 42336661
• Molecular Formula: C23H17Cl2N3OS
• Molecular Weight: 454.38 g/mol
• Exact Mass: 453.05
• IUPAC Name: 4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
• SMILES: Clc1ccc(-c2csc(N/N=C\c3ccc(OCc4ccccc4Cl)cc3)n2)cc1
• InChI: InChI=1S/C23H17Cl2N3OS/c24-19-9-7-17(8-10-19)22-15-30-23(27-22)28-26-13-16-5-11-20(12-6-16)29-14-18-3-1-2-4-21(18)25/h1-13,15H,14H2,(H,27,28)/b26-13-
• InChIKey: WKHWUBNLPMFSDJ-ZMFRSBBQSA-N
• XLogP: 7.14
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.38
LogP ≤ 5	7.14
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-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 42336661) is 4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

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

The canonical SMILES for 4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is Clc1ccc(-c2csc(N/N=C\c3ccc(OCc4ccccc4Cl)cc3)n2)cc1.

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

The InChIKey is WKHWUBNLPMFSDJ-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H17Cl2N3OS/c24-19-9-7-17(8-10-19)22-15-30-23(27-22)28-26-13-16-5-11-20(12-6-16)29-14-18-3-1-2-4-21(18)25/h1-13,15H,14H2,(H,27,28)/b26-13-.

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

4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 454.38 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 42336661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).