4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C19H16Cl3N3OS — CID 110530317

About 4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 110530317) has the molecular formula C19H16Cl3N3OS and a molecular weight of 440.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 110530317
• Molecular Formula: C19H16Cl3N3OS
• Molecular Weight: 440.78 g/mol
• Exact Mass: 439.01
• IUPAC Name: 4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
• SMILES: CCCOc1c(Cl)cc(/C=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Cl
• InChI: InChI=1S/C19H16Cl3N3OS/c1-2-7-26-18-15(21)8-12(9-16(18)22)10-23-25-19-24-17(11-27-19)13-3-5-14(20)6-4-13/h3-6,8-11H,2,7H2,1H3,(H,24,25)/b23-10-
• InChIKey: JGANOKCOFBKCFE-RMORIDSASA-N
• XLogP: 7.01
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.78
LogP ≤ 5	7.01
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)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 110530317) is 4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

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

The canonical SMILES for 4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is CCCOc1c(Cl)cc(/C=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Cl.

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

The InChIKey is JGANOKCOFBKCFE-RMORIDSASA-N. The full InChI is InChI=1S/C19H16Cl3N3OS/c1-2-7-26-18-15(21)8-12(9-16(18)22)10-23-25-19-24-17(11-27-19)13-3-5-14(20)6-4-13/h3-6,8-11H,2,7H2,1H3,(H,24,25)/b23-10-.

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

4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 440.78 g/mol, XLogP of 7.01, 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)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 110530317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).