N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide

C29H25F2N3O2S — CID 2373810

About N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide

N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide (PubChem CID 2373810) has the molecular formula C29H25F2N3O2S and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide
• PubChem CID: 2373810
• Molecular Formula: C29H25F2N3O2S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.16
• IUPAC Name: N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=S)N2NC3=C(CCC/C3=C\c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H25F2N3O2S/c1-36-24-15-9-20(10-16-24)28(35)32-29(37)34-27(19-7-13-23(31)14-8-19)25-4-2-3-21(26(25)33-34)17-18-5-11-22(30)12-6-18/h5-17,27,33H,2-4H2,1H3,(H,32,35,37)/b21-17+/t27-/m0/s1
• InChIKey: NJNCHJXQVXWGNH-WRINRREJSA-N
• XLogP: 6.07
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide?

The IUPAC name of N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide (CID 2373810) is N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide.

What is the SMILES notation for N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide?

The canonical SMILES for N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)N2NC3=C(CCC/C3=C\c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1.

What is the InChIKey of N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide?

The InChIKey is NJNCHJXQVXWGNH-WRINRREJSA-N. The full InChI is InChI=1S/C29H25F2N3O2S/c1-36-24-15-9-20(10-16-24)28(35)32-29(37)34-27(19-7-13-23(31)14-8-19)25-4-2-3-21(26(25)33-34)17-18-5-11-22(30)12-6-18/h5-17,27,33H,2-4H2,1H3,(H,32,35,37)/b21-17+/t27-/m0/s1.

What are the key properties of N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide?

N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide has a molecular weight of 517.60 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide is sourced from PubChem (CID 2373810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).