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

C25H19N5O8S — CID 23850523

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

4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23850523) has the molecular formula C25H19N5O8S and a molecular weight of 549.52 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23850523
• Molecular Formula: C25H19N5O8S
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.10
• IUPAC Name: 4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(OC)c(-c2cs/c(=N\c3ccccc3[N+](=O)[O-])n2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1
• InChI: InChI=1S/C25H19N5O8S/c1-35-16-7-8-22(36-2)17(10-16)21-13-39-25(27-18-5-3-4-6-19(18)29(31)32)28(21)26-12-15-9-23-24(38-14-37-23)11-20(15)30(33)34/h3-13H,14H2,1-2H3/b26-12?,27-25-
• InChIKey: OSQMRMHMAOMGKC-AKOWFRQXSA-N
• XLogP: 4.89
• TPSA: 152.85 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23850523) is 4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccccc3[N+](=O)[O-])n2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1.

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

The InChIKey is OSQMRMHMAOMGKC-AKOWFRQXSA-N. The full InChI is InChI=1S/C25H19N5O8S/c1-35-16-7-8-22(36-2)17(10-16)21-13-39-25(27-18-5-3-4-6-19(18)29(31)32)28(21)26-12-15-9-23-24(38-14-37-23)11-20(15)30(33)34/h3-13H,14H2,1-2H3/b26-12?,27-25-.

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

4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 549.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23850523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).