(E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid

C23H16F3N3O3S — CID 59296632

About (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59296632) has the molecular formula C23H16F3N3O3S and a molecular weight of 471.46 g/mol. Its IUPAC name is (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 59296632
• Molecular Formula: C23H16F3N3O3S
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.09
• IUPAC Name: (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(/C=C/C(=O)O)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C23H16F3N3O3S/c1-27-18-9-8-16(13-17(18)23(24,25)26)28-20(32)22(11-2-12-22)29(21(28)33)15-6-3-14(4-7-15)5-10-19(30)31/h3-10,13H,2,11-12H2,(H,30,31)/b10-5+
• InChIKey: WLCVFOHHPZMMBU-BJMVGYQFSA-N
• XLogP: 5.41
• TPSA: 65.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid (CID 59296632) is (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid is [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(/C=C/C(=O)O)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is WLCVFOHHPZMMBU-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H16F3N3O3S/c1-27-18-9-8-16(13-17(18)23(24,25)26)28-20(32)22(11-2-12-22)29(21(28)33)15-6-3-14(4-7-15)5-10-19(30)31/h3-10,13H,2,11-12H2,(H,30,31)/b10-5+.

What are the key properties of (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 471.46 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59296632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).