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

C34H33N3O5S2 — CID 58642240

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

4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58642240) has the molecular formula C34H33N3O5S2 and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58642240
• Molecular Formula: C34H33N3O5S2
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.19
• IUPAC Name: 4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: Cc1cc2cc(-c3cc(/C=C4\SC(=S)N(CCc5ccc(C(=O)O)cc5)C4=O)ccc3OCCN3CCOCC3)ccc2[nH]1
• InChI: InChI=1S/C34H33N3O5S2/c1-22-18-27-21-26(7-8-29(27)35-22)28-19-24(4-9-30(28)42-17-14-36-12-15-41-16-13-36)20-31-32(38)37(34(43)44-31)11-10-23-2-5-25(6-3-23)33(39)40/h2-9,18-21,35H,10-17H2,1H3,(H,39,40)/b31-20-
• InChIKey: FHMXPNBXBWBFCP-GTWSWNCMSA-N
• XLogP: 6.00
• TPSA: 95.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
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 4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58642240) is 4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is Cc1cc2cc(-c3cc(/C=C4\SC(=S)N(CCc5ccc(C(=O)O)cc5)C4=O)ccc3OCCN3CCOCC3)ccc2[nH]1.

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

The InChIKey is FHMXPNBXBWBFCP-GTWSWNCMSA-N. The full InChI is InChI=1S/C34H33N3O5S2/c1-22-18-27-21-26(7-8-29(27)35-22)28-19-24(4-9-30(28)42-17-14-36-12-15-41-16-13-36)20-31-32(38)37(34(43)44-31)11-10-23-2-5-25(6-3-23)33(39)40/h2-9,18-21,35H,10-17H2,1H3,(H,39,40)/b31-20-.

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

4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 627.79 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58642240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).