2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C25H17Cl3N2O3S2 — CID 126169029

About 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126169029) has the molecular formula C25H17Cl3N2O3S2 and a molecular weight of 563.92 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 126169029
• Molecular Formula: C25H17Cl3N2O3S2
• Molecular Weight: 563.92 g/mol
• Exact Mass: 561.97
• IUPAC Name: 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)SC2=S)c(Cl)c1
• InChI: InChI=1S/C25H17Cl3N2O3S2/c1-14-6-9-18(20(28)10-14)23(31)29-30-24(32)22(35-25(30)34)11-15-4-2-3-5-21(15)33-13-16-7-8-17(26)12-19(16)27/h2-12H,13H2,1H3,(H,29,31)/b22-11+
• InChIKey: ZUPFPFUMHWJMRE-SSDVNMTOSA-N
• XLogP: 7.08
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.92
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126169029) is 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3OCc3ccc(Cl)cc3Cl)SC2=S)c(Cl)c1.

What is the InChIKey of 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The InChIKey is ZUPFPFUMHWJMRE-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H17Cl3N2O3S2/c1-14-6-9-18(20(28)10-14)23(31)29-30-24(32)22(35-25(30)34)11-15-4-2-3-5-21(15)33-13-16-7-8-17(26)12-19(16)27/h2-12H,13H2,1H3,(H,29,31)/b22-11+.

What are the key properties of 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 563.92 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126169029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).