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

C30H22F6N2O6S2 — CID 58643995

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

4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid (PubChem CID 58643995) has the molecular formula C30H22F6N2O6S2 and a molecular weight of 684.64 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
• PubChem CID: 58643995
• Molecular Formula: C30H22F6N2O6S2
• Molecular Weight: 684.64 g/mol
• Exact Mass: 684.08
• IUPAC Name: 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
• SMILES: COc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)O)cc2OC)C1=O
• InChI: InChI=1S/C30H22F6N2O6S2/c1-43-22-6-4-15(17-10-19(29(31,32)33)14-20(11-17)30(34,35)36)9-18(22)13-24-26(40)38(28(45)46-24)8-7-25(39)37-21-5-3-16(27(41)42)12-23(21)44-2/h3-6,9-14H,7-8H2,1-2H3,(H,37,39)(H,41,42)/b24-13-
• InChIKey: RGPDXXASBBURSY-CFRMEGHHSA-N
• XLogP: 7.34
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.64
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
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 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid (CID 58643995) is 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid is COc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)O)cc2OC)C1=O.

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

The InChIKey is RGPDXXASBBURSY-CFRMEGHHSA-N. The full InChI is InChI=1S/C30H22F6N2O6S2/c1-43-22-6-4-15(17-10-19(29(31,32)33)14-20(11-17)30(34,35)36)9-18(22)13-24-26(40)38(28(45)46-24)8-7-25(39)37-21-5-3-16(27(41)42)12-23(21)44-2/h3-6,9-14H,7-8H2,1-2H3,(H,37,39)(H,41,42)/b24-13-.

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

4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid has a molecular weight of 684.64 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 58643995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).