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

C21H22ClN3O4S — CID 110530041

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

N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 110530041) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
• PubChem CID: 110530041
• Molecular Formula: C21H22ClN3O4S
• Molecular Weight: 447.94 g/mol
• Exact Mass: 447.10
• IUPAC Name: N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
• SMILES: CCOc1c(Cl)cc(/C=N\Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC
• InChI: InChI=1S/C21H22ClN3O4S/c1-5-29-20-15(22)8-13(9-19(20)28-4)11-23-25-21-24-16(12-30-21)14-6-7-17(26-2)18(10-14)27-3/h6-12H,5H2,1-4H3,(H,24,25)/b23-11-
• InChIKey: SPHXCSIAVQTEMY-KSEXSDGBSA-N
• XLogP: 5.33
• TPSA: 74.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.94
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine (CID 110530041) is N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine is CCOc1c(Cl)cc(/C=N\Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC.

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

The InChIKey is SPHXCSIAVQTEMY-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-5-29-20-15(22)8-13(9-19(20)28-4)11-23-25-21-24-16(12-30-21)14-6-7-17(26-2)18(10-14)27-3/h6-12H,5H2,1-4H3,(H,24,25)/b23-11-.

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

N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 447.94 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110530041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).