4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid

C37H36N2O7S2 — CID 58642741

About 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid

4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (PubChem CID 58642741) has the molecular formula C37H36N2O7S2 and a molecular weight of 684.84 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• PubChem CID: 58642741
• Molecular Formula: C37H36N2O7S2
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.20
• IUPAC Name: 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1OCCCN1C(=O)/C(=C/c2cc(-c3ccc4cc(O)ccc4c3)ccc2OCCN2CCCC2)SC1=S
• InChI: InChI=1S/C37H36N2O7S2/c1-44-33-22-28(36(42)43)9-12-32(33)45-17-4-15-39-35(41)34(48-37(39)47)23-29-20-26(8-11-31(29)46-18-16-38-13-2-3-14-38)24-5-6-27-21-30(40)10-7-25(27)19-24/h5-12,19-23,40H,2-4,13-18H2,1H3,(H,42,43)/b34-23-
• InChIKey: OZPJSPPMNUUDQN-XSVYLIDLSA-N
• XLogP: 7.06
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (CID 58642741) is 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCN1C(=O)/C(=C/c2cc(-c3ccc4cc(O)ccc4c3)ccc2OCCN2CCCC2)SC1=S.

What is the InChIKey of 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The InChIKey is OZPJSPPMNUUDQN-XSVYLIDLSA-N. The full InChI is InChI=1S/C37H36N2O7S2/c1-44-33-22-28(36(42)43)9-12-32(33)45-17-4-15-39-35(41)34(48-37(39)47)23-29-20-26(8-11-31(29)46-18-16-38-13-2-3-14-38)24-5-6-27-21-30(40)10-7-25(27)19-24/h5-12,19-23,40H,2-4,13-18H2,1H3,(H,42,43)/b34-23-.

What are the key properties of 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid has a molecular weight of 684.84 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-(6-hydroxynaphthalen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 58642741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).