4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid

C33H30F6N2O6S2 — CID 58643035

About 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid

4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (PubChem CID 58643035) has the molecular formula C33H30F6N2O6S2 and a molecular weight of 728.73 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• PubChem CID: 58643035
• Molecular Formula: C33H30F6N2O6S2
• Molecular Weight: 728.73 g/mol
• Exact Mass: 728.14
• IUPAC Name: 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]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(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2OCCN(C)C)SC1=S
• InChI: InChI=1S/C33H30F6N2O6S2/c1-40(2)10-12-47-25-7-5-19(21-14-23(32(34,35)36)18-24(15-21)33(37,38)39)13-22(25)17-28-29(42)41(31(48)49-28)9-4-11-46-26-8-6-20(30(43)44)16-27(26)45-3/h5-8,13-18H,4,9-12H2,1-3H3,(H,43,44)/b28-17-
• InChIKey: CJBBKTUZOZRTPV-QRQIAZFYSA-N
• XLogP: 7.71
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.73
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
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-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (CID 58643035) is 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]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-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]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(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2OCCN(C)C)SC1=S.

What is the InChIKey of 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The InChIKey is CJBBKTUZOZRTPV-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H30F6N2O6S2/c1-40(2)10-12-47-25-7-5-19(21-14-23(32(34,35)36)18-24(15-21)33(37,38)39)13-22(25)17-28-29(42)41(31(48)49-28)9-4-11-46-26-8-6-20(30(43)44)16-27(26)45-3/h5-8,13-18H,4,9-12H2,1-3H3,(H,43,44)/b28-17-.

What are the key properties of 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid has a molecular weight of 728.73 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 58643035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).