4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid

C29H25N3O6S2 — CID 58644551

About 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid

4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (PubChem CID 58644551) has the molecular formula C29H25N3O6S2 and a molecular weight of 575.67 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• PubChem CID: 58644551
• Molecular Formula: C29H25N3O6S2
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.12
• IUPAC Name: 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1OCCCN1C(=O)/C(=C/c2ccc(OC)c(-c3ccc4[nH]ncc4c3)c2)SC1=S
• InChI: InChI=1S/C29H25N3O6S2/c1-36-23-8-4-17(12-21(23)18-5-7-22-20(14-18)16-30-31-22)13-26-27(33)32(29(39)40-26)10-3-11-38-24-9-6-19(28(34)35)15-25(24)37-2/h4-9,12-16H,3,10-11H2,1-2H3,(H,30,31)(H,34,35)/b26-13-
• InChIKey: NNVZVWXFBOXTJG-ZMFRSBBQSA-N
• XLogP: 5.62
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (CID 58644551) is 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCN1C(=O)/C(=C/c2ccc(OC)c(-c3ccc4[nH]ncc4c3)c2)SC1=S.

What is the InChIKey of 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The InChIKey is NNVZVWXFBOXTJG-ZMFRSBBQSA-N. The full InChI is InChI=1S/C29H25N3O6S2/c1-36-23-8-4-17(12-21(23)18-5-7-22-20(14-18)16-30-31-22)13-26-27(33)32(29(39)40-26)10-3-11-38-24-9-6-19(28(34)35)15-25(24)37-2/h4-9,12-16H,3,10-11H2,1-2H3,(H,30,31)(H,34,35)/b26-13-.

What are the key properties of 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid has a molecular weight of 575.67 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-(1H-indazol-5-yl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 58644551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).