2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole

C25H26F2N2O2S — CID 144795050

About 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole

2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole (PubChem CID 144795050) has the molecular formula C25H26F2N2O2S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole
• PubChem CID: 144795050
• Molecular Formula: C25H26F2N2O2S
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole
• SMILES: Cc1cc(Cc2csc(-c3ccc4c(c3)CCC(F)(F)CC4)n2)c(C)cc1CC[N+](=O)[O-]
• InChI: InChI=1S/C25H26F2N2O2S/c1-16-12-22(17(2)11-19(16)7-10-29(30)31)14-23-15-32-24(28-23)21-4-3-18-5-8-25(26,27)9-6-20(18)13-21/h3-4,11-13,15H,5-10,14H2,1-2H3
• InChIKey: ASYTWYOZWJKXHO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 56.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole?

The IUPAC name of 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole (CID 144795050) is 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole.

What is the SMILES notation for 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole?

The canonical SMILES for 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole is Cc1cc(Cc2csc(-c3ccc4c(c3)CCC(F)(F)CC4)n2)c(C)cc1CC[N+](=O)[O-].

What is the InChIKey of 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole?

The InChIKey is ASYTWYOZWJKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O2S/c1-16-12-22(17(2)11-19(16)7-10-29(30)31)14-23-15-32-24(28-23)21-4-3-18-5-8-25(26,27)9-6-20(18)13-21/h3-4,11-13,15H,5-10,14H2,1-2H3.

What are the key properties of 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole?

2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole has a molecular weight of 456.56 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole is sourced from PubChem (CID 144795050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).