N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine

C19H17Cl2N3O2S — CID 110531201

About N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine

N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (PubChem CID 110531201) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
• PubChem CID: 110531201
• Molecular Formula: C19H17Cl2N3O2S
• Molecular Weight: 422.34 g/mol
• Exact Mass: 421.04
• IUPAC Name: N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
• SMILES: CCOc1cc(/C=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc(Cl)c1OC
• InChI: InChI=1S/C19H17Cl2N3O2S/c1-3-26-17-9-12(8-15(21)18(17)25-2)10-22-24-19-23-16(11-27-19)13-4-6-14(20)7-5-13/h4-11H,3H2,1-2H3,(H,23,24)/b22-10-
• InChIKey: STOOXMYJMJNKSL-YVNNLAQVSA-N
• XLogP: 5.97
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.34
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (CID 110531201) is N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is CCOc1cc(/C=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc(Cl)c1OC.

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

The InChIKey is STOOXMYJMJNKSL-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-3-26-17-9-12(8-15(21)18(17)25-2)10-22-24-19-23-16(11-27-19)13-4-6-14(20)7-5-13/h4-11H,3H2,1-2H3,(H,23,24)/b22-10-.

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

N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 422.34 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110531201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).