[3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate

C22H15NO4S2 — CID 2181175

About [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate

[3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 2181175) has the molecular formula C22H15NO4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 2181175
• Molecular Formula: C22H15NO4S2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.04
• IUPAC Name: [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3cccc(OC(=O)c4ccco4)c3)SC2=S)cc1
• InChI: InChI=1S/C22H15NO4S2/c1-14-7-9-16(10-8-14)23-20(24)19(29-22(23)28)13-15-4-2-5-17(12-15)27-21(25)18-6-3-11-26-18/h2-13H,1H3/b19-13-
• InChIKey: FSYCBEIKQISMDU-UYRXBGFRSA-N
• XLogP: 5.21
• TPSA: 59.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.21
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate (CID 2181175) is [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate is Cc1ccc(N2C(=O)/C(=C/c3cccc(OC(=O)c4ccco4)c3)SC2=S)cc1.

What is the InChIKey of [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is FSYCBEIKQISMDU-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H15NO4S2/c1-14-7-9-16(10-8-14)23-20(24)19(29-22(23)28)13-15-4-2-5-17(12-15)27-21(25)18-6-3-11-26-18/h2-13H,1H3/b19-13-.

What are the key properties of [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate?

[3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2181175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).