6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C24H21F6NO3S3 — CID 11307757

About 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 11307757) has the molecular formula C24H21F6NO3S3 and a molecular weight of 581.63 g/mol. Its IUPAC name is 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 11307757
• Molecular Formula: C24H21F6NO3S3
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.06
• IUPAC Name: 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CC/C(=C1/SC(=S)N(CCCCCC(=O)O)C1=O)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C24H21F6NO3S3/c1-2-17(20-21(34)31(22(35)37-20)7-5-3-4-6-19(32)33)18-10-14(12-36-18)13-8-15(23(25,26)27)11-16(9-13)24(28,29)30/h8-12H,2-7H2,1H3,(H,32,33)/b20-17-
• InChIKey: QYQDZLLUGMPTDE-JZJYNLBNSA-N
• XLogP: 8.08
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 11307757) is 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CC/C(=C1/SC(=S)N(CCCCCC(=O)O)C1=O)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1.

What is the InChIKey of 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is QYQDZLLUGMPTDE-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H21F6NO3S3/c1-2-17(20-21(34)31(22(35)37-20)7-5-3-4-6-19(32)33)18-10-14(12-36-18)13-8-15(23(25,26)27)11-16(9-13)24(28,29)30/h8-12H,2-7H2,1H3,(H,32,33)/b20-17-.

What are the key properties of 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 581.63 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]propylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 11307757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).