N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine

C23H20Cl2N4O4S — CID 23852538

About N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine

N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23852538) has the molecular formula C23H20Cl2N4O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 23852538
• Molecular Formula: C23H20Cl2N4O4S
• Molecular Weight: 519.41 g/mol
• Exact Mass: 518.06
• IUPAC Name: N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3ccc(Cl)c(Cl)c3)cs/c1=N\C1CCCCC1)OCO2
• InChI: InChI=1S/C23H20Cl2N4O4S/c24-17-7-6-14(8-18(17)25)20-12-34-23(27-16-4-2-1-3-5-16)28(20)26-11-15-9-21-22(33-13-32-21)10-19(15)29(30)31/h6-12,16H,1-5,13H2/b26-11?,27-23-
• InChIKey: NDBUODPBORQKIS-FYMMVRAUSA-N
• XLogP: 6.28
• TPSA: 91.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	6.28
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 N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23852538) is N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

What is the SMILES notation for N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is O=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3ccc(Cl)c(Cl)c3)cs/c1=N\C1CCCCC1)OCO2.

What is the InChIKey of N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The InChIKey is NDBUODPBORQKIS-FYMMVRAUSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4S/c24-17-7-6-14(8-18(17)25)20-12-34-23(27-16-4-2-1-3-5-16)28(20)26-11-15-9-21-22(33-13-32-21)10-19(15)29(30)31/h6-12,16H,1-5,13H2/b26-11?,27-23-.

What are the key properties of N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 519.41 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23852538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).