(E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide

C26H33F3N4O2S2 — CID 143305836

About (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide

(E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide (PubChem CID 143305836) has the molecular formula C26H33F3N4O2S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide.

Molecular Properties

• Compound Name: (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide
• PubChem CID: 143305836
• Molecular Formula: C26H33F3N4O2S2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.20
• IUPAC Name: (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide
• SMILES: C/C=C(F)\C=C(\F)Cn1nc(/C=C/S(=O)(=O)NNCCCCC)c2c1C(Cc1cccc(F)c1)CSC2
• InChI: InChI=1S/C26H33F3N4O2S2/c1-3-5-6-11-30-32-37(34,35)12-10-25-24-18-36-17-20(13-19-8-7-9-22(28)14-19)26(24)33(31-25)16-23(29)15-21(27)4-2/h4,7-10,12,14-15,20,30,32H,3,5-6,11,13,16-18H2,1-2H3/b12-10+,21-4+,23-15+
• InChIKey: ZLIHKFWUMXFXJQ-KYBKVICLSA-N
• XLogP: 5.91
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide?

The IUPAC name of (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide (CID 143305836) is (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide.

What is the SMILES notation for (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide?

The canonical SMILES for (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide is C/C=C(F)\C=C(\F)Cn1nc(/C=C/S(=O)(=O)NNCCCCC)c2c1C(Cc1cccc(F)c1)CSC2.

What is the InChIKey of (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide?

The InChIKey is ZLIHKFWUMXFXJQ-KYBKVICLSA-N. The full InChI is InChI=1S/C26H33F3N4O2S2/c1-3-5-6-11-30-32-37(34,35)12-10-25-24-18-36-17-20(13-19-8-7-9-22(28)14-19)26(24)33(31-25)16-23(29)15-21(27)4-2/h4,7-10,12,14-15,20,30,32H,3,5-6,11,13,16-18H2,1-2H3/b12-10+,21-4+,23-15+.

What are the key properties of (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide?

(E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide has a molecular weight of 554.70 g/mol, XLogP of 5.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide is sourced from PubChem (CID 143305836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).