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

C24H19ClN2O7S2 — CID 16632588

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

2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 16632588) has the molecular formula C24H19ClN2O7S2 and a molecular weight of 547.01 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid
• PubChem CID: 16632588
• Molecular Formula: C24H19ClN2O7S2
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.03
• IUPAC Name: 2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(C3CC(=O)N(CC(=O)O)C3=O)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H19ClN2O7S2/c1-33-18-8-14(4-7-17(18)34-12-13-2-5-15(25)6-3-13)9-19-23(32)27(24(35)36-19)16-10-20(28)26(22(16)31)11-21(29)30/h2-9,16H,10-12H2,1H3,(H,29,30)/b19-9-
• InChIKey: ULQPINPRCVDADW-OCKHKDLRSA-N
• XLogP: 3.34
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 16632588) is 2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid is COc1cc(/C=C2\SC(=S)N(C3CC(=O)N(CC(=O)O)C3=O)C2=O)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is ULQPINPRCVDADW-OCKHKDLRSA-N. The full InChI is InChI=1S/C24H19ClN2O7S2/c1-33-18-8-14(4-7-17(18)34-12-13-2-5-15(25)6-3-13)9-19-23(32)27(24(35)36-19)16-10-20(28)26(22(16)31)11-21(29)30/h2-9,16H,10-12H2,1H3,(H,29,30)/b19-9-.

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

2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 547.01 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 16632588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).