[4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C26H25NO7S3 — CID 129374887

About [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 129374887) has the molecular formula C26H25NO7S3 and a molecular weight of 559.69 g/mol. Its IUPAC name is [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 129374887
• Molecular Formula: C26H25NO7S3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.08
• IUPAC Name: [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: CCOc1cc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OC(=O)/C=C/c1ccc(OC)cc1
• InChI: InChI=1S/C26H25NO7S3/c1-3-33-22-14-18(15-23-25(29)27(26(35)36-23)19-12-13-37(30,31)16-19)6-10-21(22)34-24(28)11-7-17-4-8-20(32-2)9-5-17/h4-11,14-15,19H,3,12-13,16H2,1-2H3/b11-7+,23-15-/t19-/m0/s1
• InChIKey: BSFNKMDLAOQRDI-YCIFGCQNSA-N
• XLogP: 4.10
• TPSA: 99.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 129374887) is [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OC(=O)/C=C/c1ccc(OC)cc1.

What is the InChIKey of [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is BSFNKMDLAOQRDI-YCIFGCQNSA-N. The full InChI is InChI=1S/C26H25NO7S3/c1-3-33-22-14-18(15-23-25(29)27(26(35)36-23)19-12-13-37(30,31)16-19)6-10-21(22)34-24(28)11-7-17-4-8-20(32-2)9-5-17/h4-11,14-15,19H,3,12-13,16H2,1-2H3/b11-7+,23-15-/t19-/m0/s1.

What are the key properties of [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

[4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 559.69 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 129374887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).