(E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine

C30H26N4O4S — CID 6904678

About (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine

(E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine (PubChem CID 6904678) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 6904678
• Molecular Formula: C30H26N4O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.17
• IUPAC Name: (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(-c2cs/c(=N\c3ccc(C(C)C)cc3)n2/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C30H26N4O4S/c1-20(2)21-7-11-24(12-8-21)32-30-33(28(19-39-30)22-9-13-26(37-3)14-10-22)31-18-27-15-16-29(38-27)23-5-4-6-25(17-23)34(35)36/h4-20H,1-3H3/b31-18+,32-30-
• InChIKey: IHVBLIWRQJOAJP-GJNYFUJQSA-N
• XLogP: 7.63
• TPSA: 95.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
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 (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine (CID 6904678) is (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine is COc1ccc(-c2cs/c(=N\c3ccc(C(C)C)cc3)n2/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The InChIKey is IHVBLIWRQJOAJP-GJNYFUJQSA-N. The full InChI is InChI=1S/C30H26N4O4S/c1-20(2)21-7-11-24(12-8-21)32-30-33(28(19-39-30)22-9-13-26(37-3)14-10-22)31-18-27-15-16-29(38-27)23-5-4-6-25(17-23)34(35)36/h4-20H,1-3H3/b31-18+,32-30-.

What are the key properties of (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

(E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine has a molecular weight of 538.63 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(4-methoxyphenyl)-3-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6904678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).