4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

C16H9N3O3S2 — CID 6149366

About 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 6149366) has the molecular formula C16H9N3O3S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
• PubChem CID: 6149366
• Molecular Formula: C16H9N3O3S2
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.01
• IUPAC Name: 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
• SMILES: N#Cc1ccc(/C=C2\SC(=S)N(N3C(=O)C4CC4C3=O)C2=O)cc1
• InChI: InChI=1S/C16H9N3O3S2/c17-7-9-3-1-8(2-4-9)5-12-15(22)19(16(23)24-12)18-13(20)10-6-11(10)14(18)21/h1-5,10-11H,6H2/b12-5-
• InChIKey: RZUWDHRMPDLLRF-XGICHPGQSA-N
• XLogP: 1.68
• TPSA: 81.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	1.68
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?

The IUPAC name of 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 6149366) is 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

What is the SMILES notation for 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?

The canonical SMILES for 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2\SC(=S)N(N3C(=O)C4CC4C3=O)C2=O)cc1.

What is the InChIKey of 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?

The InChIKey is RZUWDHRMPDLLRF-XGICHPGQSA-N. The full InChI is InChI=1S/C16H9N3O3S2/c17-7-9-3-1-8(2-4-9)5-12-15(22)19(16(23)24-12)18-13(20)10-6-11(10)14(18)21/h1-5,10-11H,6H2/b12-5-.

What are the key properties of 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?

4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 355.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 6149366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).