5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H23N3O3S2 — CID 162953443

About 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 162953443) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 162953443
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C24H23N3O3S2/c28-21(25-13-17-11-18(15-25)19-7-4-8-22(29)27(19)14-17)9-10-26-23(30)20(32-24(26)31)12-16-5-2-1-3-6-16/h1-8,12,17-18H,9-11,13-15H2/t17-,18-/m0/s1
• InChIKey: UABYVHZWHIGOCG-ROUUACIJSA-N
• XLogP: 3.09
• TPSA: 62.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 162953443) is 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCN1C(=O)C(=Cc2ccccc2)SC1=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UABYVHZWHIGOCG-ROUUACIJSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c28-21(25-13-17-11-18(15-25)19-7-4-8-22(29)27(19)14-17)9-10-26-23(30)20(32-24(26)31)12-16-5-2-1-3-6-16/h1-8,12,17-18H,9-11,13-15H2/t17-,18-/m0/s1.

What are the key properties of 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.60 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 162953443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).