(5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H18Cl3NO3S2 — CID 17186447

About (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17186447) has the molecular formula C25H18Cl3NO3S2 and a molecular weight of 550.92 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 17186447
• Molecular Formula: C25H18Cl3NO3S2
• Molecular Weight: 550.92 g/mol
• Exact Mass: 548.98
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C25H18Cl3NO3S2/c1-31-19-7-2-15(3-8-19)13-29-24(30)23(34-25(29)33)11-16-4-9-22(21(28)10-16)32-14-17-5-6-18(26)12-20(17)27/h2-12H,13-14H2,1H3/b23-11-
• InChIKey: WHWJQSOAXSMADV-KSEXSDGBSA-N
• XLogP: 7.64
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.92
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17186447) is (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(Cl)c3)SC2=S)cc1.

What is the InChIKey of (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WHWJQSOAXSMADV-KSEXSDGBSA-N. The full InChI is InChI=1S/C25H18Cl3NO3S2/c1-31-19-7-2-15(3-8-19)13-29-24(30)23(34-25(29)33)11-16-4-9-22(21(28)10-16)32-14-17-5-6-18(26)12-20(17)27/h2-12H,13-14H2,1H3/b23-11-.

What are the key properties of (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 550.92 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17186447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).