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

C25H18Cl2N4O2S — CID 23932303

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

N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23932303) has the molecular formula C25H18Cl2N4O2S and a molecular weight of 509.42 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23932303
• Molecular Formula: C25H18Cl2N4O2S
• Molecular Weight: 509.42 g/mol
• Exact Mass: 508.05
• IUPAC Name: N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(Cl)cc3Cl)n2CCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C25H18Cl2N4O2S/c26-18-7-10-23(21(27)13-18)29-25-30(12-11-17-14-28-22-4-2-1-3-20(17)22)24(15-34-25)16-5-8-19(9-6-16)31(32)33/h1-10,13-15,28H,11-12H2/b29-25-
• InChIKey: RMVODLNZLFWGEU-GNVQSUKOSA-N
• XLogP: 7.39
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23932303) is N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(Cl)cc3Cl)n2CCc2c[nH]c3ccccc23)cc1.

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

The InChIKey is RMVODLNZLFWGEU-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H18Cl2N4O2S/c26-18-7-10-23(21(27)13-18)29-25-30(12-11-17-14-28-22-4-2-1-3-20(17)22)24(15-34-25)16-5-8-19(9-6-16)31(32)33/h1-10,13-15,28H,11-12H2/b29-25-.

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

N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 509.42 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23932303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).