5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione

C16H17N3O4S — CID 4967754

About 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione

5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4967754) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4967754
• Molecular Formula: C16H17N3O4S
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.09
• IUPAC Name: 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)S1
• InChI: InChI=1S/C16H17N3O4S/c20-13-3-1-2-11-10-4-9(7-19(11)13)6-18(8-10)14(21)5-12-15(22)17-16(23)24-12/h1-3,9-10,12H,4-8H2,(H,17,22,23)
• InChIKey: NZCGFNBMPSMAAI-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.40
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 4967754) is 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)S1.

What is the InChIKey of 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is NZCGFNBMPSMAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-13-3-1-2-11-10-4-9(7-19(11)13)6-18(8-10)14(21)5-12-15(22)17-16(23)24-12/h1-3,9-10,12H,4-8H2,(H,17,22,23).

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

5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 347.40 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4967754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).