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

C22H24N4O4S — CID 110530352

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

N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine (PubChem CID 110530352) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
• PubChem CID: 110530352
• Molecular Formula: C22H24N4O4S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.15
• IUPAC Name: N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
• SMILES: CCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N\Nc1nc(-c2ccc(C)cc2C)cs1
• InChI: InChI=1S/C22H24N4O4S/c1-5-29-20-11-21(30-6-2)19(26(27)28)10-16(20)12-23-25-22-24-18(13-31-22)17-8-7-14(3)9-15(17)4/h7-13H,5-6H2,1-4H3,(H,24,25)/b23-12-
• InChIKey: DPYZIDOSHBAAIP-FMCGGJTJSA-N
• XLogP: 5.58
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	5.58
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)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine (CID 110530352) is N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine is CCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N\Nc1nc(-c2ccc(C)cc2C)cs1.

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

The InChIKey is DPYZIDOSHBAAIP-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-5-29-20-11-21(30-6-2)19(26(27)28)10-16(20)12-23-25-22-24-18(13-31-22)17-8-7-14(3)9-15(17)4/h7-13H,5-6H2,1-4H3,(H,24,25)/b23-12-.

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

N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine has a molecular weight of 440.53 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110530352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).