N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine

C21H22N4O4S — CID 110530952

About N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine

N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine (PubChem CID 110530952) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 110530952
• Molecular Formula: C21H22N4O4S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.14
• IUPAC Name: N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
• SMILES: CCCOc1c(OC)cc(/C=N\Nc2nc(-c3ccccc3)c(C)s2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H22N4O4S/c1-4-10-29-20-17(25(26)27)11-15(12-18(20)28-3)13-22-24-21-23-19(14(2)30-21)16-8-6-5-7-9-16/h5-9,11-13H,4,10H2,1-3H3,(H,23,24)/b22-13-
• InChIKey: FXHMPRHNBADKFT-XKZIYDEJSA-N
• XLogP: 5.27
• TPSA: 98.88 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	426.50
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine (CID 110530952) is N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine is CCCOc1c(OC)cc(/C=N\Nc2nc(-c3ccccc3)c(C)s2)cc1[N+](=O)[O-].

What is the InChIKey of N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is FXHMPRHNBADKFT-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-4-10-29-20-17(25(26)27)11-15(12-18(20)28-3)13-22-24-21-23-19(14(2)30-21)16-8-6-5-7-9-16/h5-9,11-13H,4,10H2,1-3H3,(H,23,24)/b22-13-.

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

N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 426.50 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 110530952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).