3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C25H21N3O4S — CID 23790260

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23790260) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23790260
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: Cc1ccc(C)c(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C25H21N3O4S/c1-16-3-4-17(2)21(11-16)26-25-27(13-18-5-10-23-24(12-18)32-15-31-23)22(14-33-25)19-6-8-20(9-7-19)28(29)30/h3-12,14H,13,15H2,1-2H3/b26-25-
• InChIKey: TVIONGZNTFEZMD-QPLCGJKRSA-N
• XLogP: 5.75
• TPSA: 78.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
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 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23790260) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is Cc1ccc(C)c(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2Cc2ccc3c(c2)OCO3)c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is TVIONGZNTFEZMD-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16-3-4-17(2)21(11-16)26-25-27(13-18-5-10-23-24(12-18)32-15-31-23)22(14-33-25)19-6-8-20(9-7-19)28(29)30/h3-12,14H,13,15H2,1-2H3/b26-25-.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 459.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23790260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).