N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C25H18Cl2N2O4S2 — CID 2719240

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

N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 2719240) has the molecular formula C25H18Cl2N2O4S2 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 2719240
• Molecular Formula: C25H18Cl2N2O4S2
• Molecular Weight: 545.47 g/mol
• Exact Mass: 544.01
• IUPAC Name: N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H18Cl2N2O4S2/c1-32-20-9-5-8-16(22(20)33-14-17-10-11-18(26)13-19(17)27)12-21-24(31)29(25(34)35-21)28-23(30)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,28,30)/b21-12-
• InChIKey: KGAVGRHDFDFLKH-MTJSOVHGSA-N
• XLogP: 6.13
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	6.13
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 N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 2719240) is N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is KGAVGRHDFDFLKH-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4S2/c1-32-20-9-5-8-16(22(20)33-14-17-10-11-18(26)13-19(17)27)12-21-24(31)29(25(34)35-21)28-23(30)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,28,30)/b21-12-.

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

N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 545.47 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 2719240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).