2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol

C24H19N3O5S — CID 137089393

About 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol

2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol (PubChem CID 137089393) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
• PubChem CID: 137089393
• Molecular Formula: C24H19N3O5S
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.10
• IUPAC Name: 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
• SMILES: COc1ccc(-c2nc(N=Cc3ccc(O)c(OC)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C24H19N3O5S/c1-31-19-10-6-16(7-11-19)22-23(17-4-8-18(9-5-17)27(29)30)33-24(26-22)25-14-15-3-12-20(28)21(13-15)32-2/h3-14,28H,1-2H3
• InChIKey: JCNUOTMEPJNBGI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 107.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	5.86
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 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?

The IUPAC name of 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol (CID 137089393) is 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol.

What is the SMILES notation for 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?

The canonical SMILES for 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol is COc1ccc(-c2nc(N=Cc3ccc(O)c(OC)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?

The InChIKey is JCNUOTMEPJNBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-31-19-10-6-16(7-11-19)22-23(17-4-8-18(9-5-17)27(29)30)33-24(26-22)25-14-15-3-12-20(28)21(13-15)32-2/h3-14,28H,1-2H3.

What are the key properties of 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?

2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol has a molecular weight of 461.50 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 137089393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).