5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H23N3O4S2 — CID 3814436

About 5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3814436) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3814436
• Molecular Formula: C24H23N3O4S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.11
• IUPAC Name: 5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc(C=C2SC(=S)N(CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)C2=O)c1
• InChI: InChI=1S/C24H23N3O4S2/c1-31-18-5-2-4-15(9-18)10-20-23(30)27(24(32)33-20)14-22(29)25-11-16-8-17(13-25)19-6-3-7-21(28)26(19)12-16/h2-7,9-10,16-17H,8,11-14H2,1H3
• InChIKey: XGKAKVSVYODRTF-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 71.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3814436) is 5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(C=C2SC(=S)N(CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)C2=O)c1.

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

The InChIKey is XGKAKVSVYODRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-31-18-5-2-4-15(9-18)10-20-23(30)27(24(32)33-20)14-22(29)25-11-16-8-17(13-25)19-6-3-7-21(28)26(19)12-16/h2-7,9-10,16-17H,8,11-14H2,1H3.

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

5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 481.60 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3814436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).