2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C25H27NO5S2 — CID 19183029

About 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 19183029) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 19183029
• Molecular Formula: C25H27NO5S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: COc1cc(/C=C2\SC(=S)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccccc1C
• InChI: InChI=1S/C25H27NO5S2/c1-16(2)14-31-23(27)13-26-24(28)22(33-25(26)32)12-18-9-10-20(21(11-18)29-4)30-15-19-8-6-5-7-17(19)3/h5-12,16H,13-15H2,1-4H3/b22-12-
• InChIKey: HHBULSZVFWQTKL-UUYOSTAYSA-N
• XLogP: 4.98
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 19183029) is 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is COc1cc(/C=C2\SC(=S)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccccc1C.

What is the InChIKey of 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The InChIKey is HHBULSZVFWQTKL-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-16(2)14-31-23(27)13-26-24(28)22(33-25(26)32)12-18-9-10-20(21(11-18)29-4)30-15-19-8-6-5-7-17(19)3/h5-12,16H,13-15H2,1-4H3/b22-12-.

What are the key properties of 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 485.63 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19183029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).