4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid

C29H24N2O5S2 — CID 58642119

About 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid

4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58642119) has the molecular formula C29H24N2O5S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58642119
• Molecular Formula: C29H24N2O5S2
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.11
• IUPAC Name: 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCc3ccc(C(=O)O)cc3)C2=O)cc1-c1cc(OC)c2cc[nH]c2c1
• InChI: InChI=1S/C29H24N2O5S2/c1-35-24-8-5-18(13-22(24)20-15-23-21(9-11-30-23)25(16-20)36-2)14-26-27(32)31(29(37)38-26)12-10-17-3-6-19(7-4-17)28(33)34/h3-9,11,13-16,30H,10,12H2,1-2H3,(H,33,34)/b26-14-
• InChIKey: GYWREXCECHCQHC-WGARJPEWSA-N
• XLogP: 5.99
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58642119) is 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is COc1ccc(/C=C2\SC(=S)N(CCc3ccc(C(=O)O)cc3)C2=O)cc1-c1cc(OC)c2cc[nH]c2c1.

What is the InChIKey of 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The InChIKey is GYWREXCECHCQHC-WGARJPEWSA-N. The full InChI is InChI=1S/C29H24N2O5S2/c1-35-24-8-5-18(13-22(24)20-15-23-21(9-11-30-23)25(16-20)36-2)14-26-27(32)31(29(37)38-26)12-10-17-3-6-19(7-4-17)28(33)34/h3-9,11,13-16,30H,10,12H2,1-2H3,(H,33,34)/b26-14-.

What are the key properties of 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 544.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[4-methoxy-3-(4-methoxy-1H-indol-6-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58642119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).