2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C20H16Cl2N2O4S2 — CID 3722613

About 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3722613) has the molecular formula C20H16Cl2N2O4S2 and a molecular weight of 483.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 3722613
• Molecular Formula: C20H16Cl2N2O4S2
• Molecular Weight: 483.40 g/mol
• Exact Mass: 481.99
• IUPAC Name: 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccc(Cl)cc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C20H16Cl2N2O4S2/c1-3-28-15-7-4-11(8-16(15)27-2)9-17-19(26)24(20(29)30-17)23-18(25)13-6-5-12(21)10-14(13)22/h4-10H,3H2,1-2H3,(H,23,25)
• InChIKey: FLLBIQGXPKEVNO-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 3722613) is 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccc(Cl)cc3Cl)C2=O)cc1OC.

What is the InChIKey of 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is FLLBIQGXPKEVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S2/c1-3-28-15-7-4-11(8-16(15)27-2)9-17-19(26)24(20(29)30-17)23-18(25)13-6-5-12(21)10-14(13)22/h4-10H,3H2,1-2H3,(H,23,25).

What are the key properties of 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 483.40 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3722613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).