[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

C24H19NO5S2 — CID 1347672

About [4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 1347672) has the molecular formula C24H19NO5S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is [4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
• PubChem CID: 1347672
• Molecular Formula: C24H19NO5S2
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.07
• IUPAC Name: [4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
• SMILES: COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H19NO5S2/c1-15-5-8-17(9-6-15)23(27)30-19-10-7-16(12-20(19)28-2)13-21-22(26)25(24(31)32-21)14-18-4-3-11-29-18/h3-13H,14H2,1-2H3/b21-13-
• InChIKey: UWMFZIQCILISAJ-BKUYFWCQSA-N
• XLogP: 5.22
• TPSA: 68.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.22
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 1347672) is [4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccc(C)cc1.

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

The InChIKey is UWMFZIQCILISAJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H19NO5S2/c1-15-5-8-17(9-6-15)23(27)30-19-10-7-16(12-20(19)28-2)13-21-22(26)25(24(31)32-21)14-18-4-3-11-29-18/h3-13H,14H2,1-2H3/b21-13-.

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

[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 465.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 1347672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).