ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C31H25ClN2O7S2 — CID 16632583

About ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 16632583) has the molecular formula C31H25ClN2O7S2 and a molecular weight of 637.14 g/mol. Its IUPAC name is ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 16632583
• Molecular Formula: C31H25ClN2O7S2
• Molecular Weight: 637.14 g/mol
• Exact Mass: 636.08
• IUPAC Name: ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/c4ccc(OCc5ccc(Cl)cc5)c(OC)c4)SC3=S)C2=O)cc1
• InChI: InChI=1S/C31H25ClN2O7S2/c1-3-40-30(38)20-7-11-22(12-8-20)33-27(35)16-23(28(33)36)34-29(37)26(43-31(34)42)15-19-6-13-24(25(14-19)39-2)41-17-18-4-9-21(32)10-5-18/h4-15,23H,3,16-17H2,1-2H3/b26-15-
• InChIKey: WJAUIGJNROTHKB-YSMPRRRNSA-N
• XLogP: 5.64
• TPSA: 102.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.14
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 16632583) is ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/c4ccc(OCc5ccc(Cl)cc5)c(OC)c4)SC3=S)C2=O)cc1.

What is the InChIKey of ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is WJAUIGJNROTHKB-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H25ClN2O7S2/c1-3-40-30(38)20-7-11-22(12-8-20)33-27(35)16-23(28(33)36)34-29(37)26(43-31(34)42)15-19-6-13-24(25(14-19)39-2)41-17-18-4-9-21(32)10-5-18/h4-15,23H,3,16-17H2,1-2H3/b26-15-.

What are the key properties of ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 637.14 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 16632583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).