6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid

C20H16F3NO3S3 — CID 72980901

About 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid

6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 72980901) has the molecular formula C20H16F3NO3S3 and a molecular weight of 471.55 g/mol. Its IUPAC name is 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 72980901
• Molecular Formula: C20H16F3NO3S3
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.02
• IUPAC Name: 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C(=Cc2cc(-c3cc(F)c(F)c(F)c3)cs2)SC1=S
• InChI: InChI=1S/C20H16F3NO3S3/c21-14-7-11(8-15(22)18(14)23)12-6-13(29-10-12)9-16-19(27)24(20(28)30-16)5-3-1-2-4-17(25)26/h6-10H,1-5H2,(H,25,26)
• InChIKey: DSPFEDPRDKUGHP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.68
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': 'halogenated_ring_2', '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-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid (CID 72980901) is 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(=Cc2cc(-c3cc(F)c(F)c(F)c3)cs2)SC1=S.

What is the InChIKey of 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is DSPFEDPRDKUGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S3/c21-14-7-11(8-15(22)18(14)23)12-6-13(29-10-12)9-16-19(27)24(20(28)30-16)5-3-1-2-4-17(25)26/h6-10H,1-5H2,(H,25,26).

What are the key properties of 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid?

6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 471.55 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 72980901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).