N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine

C23H26N4O4S — CID 110529832

About N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine

N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine (PubChem CID 110529832) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
• PubChem CID: 110529832
• Molecular Formula: C23H26N4O4S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.17
• IUPAC Name: N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
• SMILES: CCCCOc1c(OC)cc(/C=N\Nc2nc(-c3ccc(C)cc3C)cs2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H26N4O4S/c1-5-6-9-31-22-20(27(28)29)11-17(12-21(22)30-4)13-24-26-23-25-19(14-32-23)18-8-7-15(2)10-16(18)3/h7-8,10-14H,5-6,9H2,1-4H3,(H,25,26)/b24-13-
• InChIKey: IEKZWFNNSAZSDV-CFRMEGHHSA-N
• XLogP: 5.97
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine (CID 110529832) is N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine is CCCCOc1c(OC)cc(/C=N\Nc2nc(-c3ccc(C)cc3C)cs2)cc1[N+](=O)[O-].

What is the InChIKey of N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

The InChIKey is IEKZWFNNSAZSDV-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-5-6-9-31-22-20(27(28)29)11-17(12-21(22)30-4)13-24-26-23-25-19(14-32-23)18-8-7-15(2)10-16(18)3/h7-8,10-14H,5-6,9H2,1-4H3,(H,25,26)/b24-13-.

What are the key properties of N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine has a molecular weight of 454.55 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110529832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).