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

C22H24N4O5S — CID 110529774

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

N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 110529774) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
• PubChem CID: 110529774
• Molecular Formula: C22H24N4O5S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
• SMILES: CCCOc1c(OCC)cc(/C=N\Nc2nc(-c3ccccc3OC)cs2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H24N4O5S/c1-4-10-31-21-18(26(27)28)11-15(12-20(21)30-5-2)13-23-25-22-24-17(14-32-22)16-8-6-7-9-19(16)29-3/h6-9,11-14H,4-5,10H2,1-3H3,(H,24,25)/b23-13-
• InChIKey: FRVPDQDGUHKGCH-QRVIBDJDSA-N
• XLogP: 5.36
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine (CID 110529774) is N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine is CCCOc1c(OCC)cc(/C=N\Nc2nc(-c3ccccc3OC)cs2)cc1[N+](=O)[O-].

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

The InChIKey is FRVPDQDGUHKGCH-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-10-31-21-18(26(27)28)11-15(12-20(21)30-5-2)13-23-25-22-24-17(14-32-22)16-8-6-7-9-19(16)29-3/h6-9,11-14H,4-5,10H2,1-3H3,(H,24,25)/b23-13-.

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

N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 456.52 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110529774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).