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

C20H16Cl2N4O4S — CID 23995230

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

4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 23995230) has the molecular formula C20H16Cl2N4O4S and a molecular weight of 479.35 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23995230
• Molecular Formula: C20H16Cl2N4O4S
• Molecular Weight: 479.35 g/mol
• Exact Mass: 478.03
• IUPAC Name: 4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
• SMILES: CC(C)/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C20H16Cl2N4O4S/c1-11(2)24-20-25(17(9-31-20)14-6-13(21)3-4-15(14)22)23-8-12-5-18-19(30-10-29-18)7-16(12)26(27)28/h3-9,11H,10H2,1-2H3/b23-8?,24-20-
• InChIKey: KEVULTCVMLQKOK-ODAPYNPJSA-N
• XLogP: 5.35
• TPSA: 91.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.35
LogP ≤ 5	5.35
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 4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

The IUPAC name of 4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (CID 23995230) is 4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.

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

The InChIKey is KEVULTCVMLQKOK-ODAPYNPJSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4S/c1-11(2)24-20-25(17(9-31-20)14-6-13(21)3-4-15(14)22)23-8-12-5-18-19(30-10-29-18)7-16(12)26(27)28/h3-9,11H,10H2,1-2H3/b23-8?,24-20-.

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

4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 479.35 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23995230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).