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

C25H18F2N4O6S — CID 6902650

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

(E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6902650) has the molecular formula C25H18F2N4O6S and a molecular weight of 540.50 g/mol. Its IUPAC name is (E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 6902650
• Molecular Formula: C25H18F2N4O6S
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.09
• IUPAC Name: (E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
• InChI: InChI=1S/C25H18F2N4O6S/c1-34-16-4-6-22(35-2)17(9-16)21-12-38-25(29-19-5-3-15(26)8-18(19)27)30(21)28-11-14-7-23-24(37-13-36-23)10-20(14)31(32)33/h3-12H,13H2,1-2H3/b28-11+,29-25-
• InChIKey: KEVFWNSNEVWSHS-OAGNDPJQSA-N
• XLogP: 5.26
• TPSA: 109.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	5.26
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 (E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of (E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 6902650) is (E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

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

The canonical SMILES for (E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1.

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

The InChIKey is KEVFWNSNEVWSHS-OAGNDPJQSA-N. The full InChI is InChI=1S/C25H18F2N4O6S/c1-34-16-4-6-22(35-2)17(9-16)21-12-38-25(29-19-5-3-15(26)8-18(19)27)30(21)28-11-14-7-23-24(37-13-36-23)10-20(14)31(32)33/h3-12H,13H2,1-2H3/b28-11+,29-25-.

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

(E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 540.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6902650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).