4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C29H20F6N2O5S2 — CID 58643701

About 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58643701) has the molecular formula C29H20F6N2O5S2 and a molecular weight of 654.61 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 58643701
• Molecular Formula: C29H20F6N2O5S2
• Molecular Weight: 654.61 g/mol
• Exact Mass: 654.07
• IUPAC Name: 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: Cc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H20F6N2O5S2/c1-14-8-17(24(39)21(9-14)16-10-18(28(30,31)32)13-19(11-16)29(33,34)35)12-22-25(40)37(27(43)44-22)7-6-23(38)36-20-4-2-15(3-5-20)26(41)42/h2-5,8-13,39H,6-7H2,1H3,(H,36,38)(H,41,42)/b22-12-
• InChIKey: OSALUJXGRIGULN-UUYOSTAYSA-N
• XLogP: 7.33
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.61
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58643701) is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is Cc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The InChIKey is OSALUJXGRIGULN-UUYOSTAYSA-N. The full InChI is InChI=1S/C29H20F6N2O5S2/c1-14-8-17(24(39)21(9-14)16-10-18(28(30,31)32)13-19(11-16)29(33,34)35)12-22-25(40)37(27(43)44-22)7-6-23(38)36-20-4-2-15(3-5-20)26(41)42/h2-5,8-13,39H,6-7H2,1H3,(H,36,38)(H,41,42)/b22-12-.

What are the key properties of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 654.61 g/mol, XLogP of 7.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58643701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).