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

C20H17N5O6S — CID 23829130

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

3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 23829130) has the molecular formula C20H17N5O6S and a molecular weight of 455.45 g/mol. Its IUPAC name is 3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23829130
• Molecular Formula: C20H17N5O6S
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.09
• IUPAC Name: 3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
• SMILES: CC(C)/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C20H17N5O6S/c1-12(2)22-20-23(17(10-32-20)13-4-3-5-15(6-13)24(26)27)21-9-14-7-18-19(31-11-30-18)8-16(14)25(28)29/h3-10,12H,11H2,1-2H3/b21-9?,22-20-
• InChIKey: IGCNSKNVTYDOMR-ITHRNTHISA-N
• XLogP: 3.95
• TPSA: 134.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine (CID 23829130) is 3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine.

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

The canonical SMILES for 3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.

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

The InChIKey is IGCNSKNVTYDOMR-ITHRNTHISA-N. The full InChI is InChI=1S/C20H17N5O6S/c1-12(2)22-20-23(17(10-32-20)13-4-3-5-15(6-13)24(26)27)21-9-14-7-18-19(31-11-30-18)8-16(14)25(28)29/h3-10,12H,11H2,1-2H3/b21-9?,22-20-.

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

3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 455.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23829130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).