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

C31H31NO5S2 — CID 19198339

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

propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198339) has the molecular formula C31H31NO5S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198339
• Molecular Formula: C31H31NO5S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.16
• IUPAC Name: propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCc3ccccc3C)c(OCC)c2)SC1=S
• InChI: InChI=1S/C31H31NO5S2/c1-4-17-36-30(34)28(23-12-7-6-8-13-23)32-29(33)27(39-31(32)38)19-22-15-16-25(26(18-22)35-5-2)37-20-24-14-10-9-11-21(24)3/h6-16,18-19,28H,4-5,17,20H2,1-3H3/b27-19-
• InChIKey: WFLZCISBSPAQPV-DIBXZPPDSA-N
• XLogP: 6.87
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	6.87
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 propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198339) is propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

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

The canonical SMILES for propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCc3ccccc3C)c(OCC)c2)SC1=S.

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

The InChIKey is WFLZCISBSPAQPV-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H31NO5S2/c1-4-17-36-30(34)28(23-12-7-6-8-13-23)32-29(33)27(39-31(32)38)19-22-15-16-25(26(18-22)35-5-2)37-20-24-14-10-9-11-21(24)3/h6-16,18-19,28H,4-5,17,20H2,1-3H3/b27-19-.

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

propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 561.73 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).