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

C19H14Cl2N2O4S2 — CID 1386759

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

2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 1386759) has the molecular formula C19H14Cl2N2O4S2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 1386759
• Molecular Formula: C19H14Cl2N2O4S2
• Molecular Weight: 469.37 g/mol
• Exact Mass: 467.98
• IUPAC Name: 2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3Cl)C2=O)c1
• InChI: InChI=1S/C19H14Cl2N2O4S2/c1-26-12-4-6-15(27-2)10(7-12)8-16-18(25)23(19(28)29-16)22-17(24)13-5-3-11(20)9-14(13)21/h3-9H,1-2H3,(H,22,24)/b16-8-
• InChIKey: WHFLVMOPEGCKJH-PXNMLYILSA-N
• XLogP: 4.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.37
LogP ≤ 5	4.56
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-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 1386759) is 2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3Cl)C2=O)c1.

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

The InChIKey is WHFLVMOPEGCKJH-PXNMLYILSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4S2/c1-26-12-4-6-15(27-2)10(7-12)8-16-18(25)23(19(28)29-16)22-17(24)13-5-3-11(20)9-14(13)21/h3-9H,1-2H3,(H,22,24)/b16-8-.

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

2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 469.37 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 1386759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).