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

C28H22N2O5S2 — CID 6302379

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

3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 6302379) has the molecular formula C28H22N2O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 6302379
• Molecular Formula: C28H22N2O5S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.10
• IUPAC Name: 3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: COc1ccc(OCCn2cc(/C=C3\SC(=S)N(c4cccc(C(=O)O)c4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C28H22N2O5S2/c1-34-21-9-11-22(12-10-21)35-14-13-29-17-19(23-7-2-3-8-24(23)29)16-25-26(31)30(28(36)37-25)20-6-4-5-18(15-20)27(32)33/h2-12,15-17H,13-14H2,1H3,(H,32,33)/b25-16-
• InChIKey: ACSKMSBOZGFNBC-XYGWBWBKSA-N
• XLogP: 5.83
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
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 3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 6302379) is 3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is COc1ccc(OCCn2cc(/C=C3\SC(=S)N(c4cccc(C(=O)O)c4)C3=O)c3ccccc32)cc1.

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

The InChIKey is ACSKMSBOZGFNBC-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H22N2O5S2/c1-34-21-9-11-22(12-10-21)35-14-13-29-17-19(23-7-2-3-8-24(23)29)16-25-26(31)30(28(36)37-25)20-6-4-5-18(15-20)27(32)33/h2-12,15-17H,13-14H2,1H3,(H,32,33)/b25-16-.

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

3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 530.63 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 6302379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).