N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine

C22H15F2N5O2S — CID 23878058

About N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine

N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23878058) has the molecular formula C22H15F2N5O2S and a molecular weight of 451.46 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
• PubChem CID: 23878058
• Molecular Formula: C22H15F2N5O2S
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.09
• IUPAC Name: N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
• SMILES: CC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(F)cc1F)c1cccnc1
• InChI: InChI=1S/C22H15F2N5O2S/c1-14(16-3-2-10-25-12-16)27-28-21(15-4-7-18(8-5-15)29(30)31)13-32-22(28)26-20-9-6-17(23)11-19(20)24/h2-13H,1H3/b26-22-,27-14?
• InChIKey: SZWYCFFOEDZPAY-YGBQXDCPSA-N
• XLogP: 5.30
• TPSA: 85.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?

The IUPAC name of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine (CID 23878058) is N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?

The canonical SMILES for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(F)cc1F)c1cccnc1.

What is the InChIKey of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?

The InChIKey is SZWYCFFOEDZPAY-YGBQXDCPSA-N. The full InChI is InChI=1S/C22H15F2N5O2S/c1-14(16-3-2-10-25-12-16)27-28-21(15-4-7-18(8-5-15)29(30)31)13-32-22(28)26-20-9-6-17(23)11-19(20)24/h2-13H,1H3/b26-22-,27-14?.

What are the key properties of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?

N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 451.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23878058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).