2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C25H20N6O3S2 — CID 168510354

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 168510354) has the molecular formula C25H20N6O3S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 168510354
• Molecular Formula: C25H20N6O3S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.10
• IUPAC Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: O=C(CSc1nnc(Nc2ccccc2)s1)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H20N6O3S2/c32-23(16-35-25-28-27-24(36-25)26-19-9-5-2-6-10-19)30-22(18-11-13-20(14-12-18)31(33)34)15-21(29-30)17-7-3-1-4-8-17/h1-14,22H,15-16H2,(H,26,27)
• InChIKey: CGHOGBDIPXGGDV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 113.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 168510354) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSc1nnc(Nc2ccccc2)s1)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is CGHOGBDIPXGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S2/c32-23(16-35-25-28-27-24(36-25)26-19-9-5-2-6-10-19)30-22(18-11-13-20(14-12-18)31(33)34)15-21(29-30)17-7-3-1-4-8-17/h1-14,22H,15-16H2,(H,26,27).

What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 516.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 168510354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).