4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C27H24N4O4S — CID 23903094

About 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23903094) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23903094
• Molecular Formula: C27H24N4O4S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.15
• IUPAC Name: 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(OC)c(-c2cs/c(=N\c3ccccc3[N+](=O)[O-])n2CCc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C27H24N4O4S/c1-34-19-11-12-26(35-2)21(15-19)25-17-36-27(29-23-9-5-6-10-24(23)31(32)33)30(25)14-13-18-16-28-22-8-4-3-7-20(18)22/h3-12,15-17,28H,13-14H2,1-2H3/b29-27-
• InChIKey: ZBWWCIVXVIEEGG-OHYPFYFLSA-N
• XLogP: 6.10
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23903094) is 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccccc3[N+](=O)[O-])n2CCc2c[nH]c3ccccc23)c1.

What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is ZBWWCIVXVIEEGG-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-34-19-11-12-26(35-2)21(15-19)25-17-36-27(29-23-9-5-6-10-24(23)31(32)33)30(25)14-13-18-16-28-22-8-4-3-7-20(18)22/h3-12,15-17,28H,13-14H2,1-2H3/b29-27-.

What are the key properties of 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 500.58 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23903094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).