(5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H25NO3S2 — CID 6136205

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

(5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136205) has the molecular formula C27H25NO3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6136205
• Molecular Formula: C27H25NO3S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.13
• IUPAC Name: (5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)/C(=C/c3ccccc3OCc3ccc(C)cc3)SC2=S)cc1
• InChI: InChI=1S/C27H25NO3S2/c1-19-7-9-21(10-8-19)18-31-24-6-4-3-5-22(24)17-25-26(29)28(27(32)33-25)16-15-20-11-13-23(30-2)14-12-20/h3-14,17H,15-16,18H2,1-2H3/b25-17-
• InChIKey: MMUMQNWIDOHUCZ-UQQQWYQISA-N
• XLogP: 6.03
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	6.03
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)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136205) is (5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C/c3ccccc3OCc3ccc(C)cc3)SC2=S)cc1.

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

The InChIKey is MMUMQNWIDOHUCZ-UQQQWYQISA-N. The full InChI is InChI=1S/C27H25NO3S2/c1-19-7-9-21(10-8-19)18-31-24-6-4-3-5-22(24)17-25-26(29)28(27(32)33-25)16-15-20-11-13-23(30-2)14-12-20/h3-14,17H,15-16,18H2,1-2H3/b25-17-.

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

(5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 475.64 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).