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

C24H13ClF3N5O6S — CID 2340593

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 2340593) has the molecular formula C24H13ClF3N5O6S and a molecular weight of 591.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 2340593
• Molecular Formula: C24H13ClF3N5O6S
• Molecular Weight: 591.91 g/mol
• Exact Mass: 591.02
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(-c2cs/c(=N\c3cc(C(F)(F)F)ccc3Cl)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
• InChI: InChI=1S/C24H13ClF3N5O6S/c25-17-6-3-15(24(26,27)28)8-18(17)30-23-31(20(11-40-23)13-1-4-16(5-2-13)32(34)35)29-10-14-7-21-22(39-12-38-21)9-19(14)33(36)37/h1-11H,12H2/b29-10?,30-23-
• InChIKey: OYFFIPDUOVYXGQ-PRGWVZOWSA-N
• XLogP: 6.55
• TPSA: 134.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.91
LogP ≤ 5	6.55
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 N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 2340593) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(-c2cs/c(=N\c3cc(C(F)(F)F)ccc3Cl)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.

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

The InChIKey is OYFFIPDUOVYXGQ-PRGWVZOWSA-N. The full InChI is InChI=1S/C24H13ClF3N5O6S/c25-17-6-3-15(24(26,27)28)8-18(17)30-23-31(20(11-40-23)13-1-4-16(5-2-13)32(34)35)29-10-14-7-21-22(39-12-38-21)9-19(14)33(36)37/h1-11H,12H2/b29-10?,30-23-.

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 591.91 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2340593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).