6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C20H16ClF3N2O4S2 — CID 58644755

About 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58644755) has the molecular formula C20H16ClF3N2O4S2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 58644755
• Molecular Formula: C20H16ClF3N2O4S2
• Molecular Weight: 504.94 g/mol
• Exact Mass: 504.02
• IUPAC Name: 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ncc(C(F)(F)F)cc3Cl)o2)SC1=S
• InChI: InChI=1S/C20H16ClF3N2O4S2/c21-13-8-11(20(22,23)24)10-25-17(13)14-6-5-12(30-14)9-15-18(29)26(19(31)32-15)7-3-1-2-4-16(27)28/h5-6,8-10H,1-4,7H2,(H,27,28)/b15-9-
• InChIKey: OQCZXYMZJUNDDH-DHDCSXOGSA-N
• XLogP: 5.86
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.94
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58644755) is 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ncc(C(F)(F)F)cc3Cl)o2)SC1=S.

What is the InChIKey of 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is OQCZXYMZJUNDDH-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4S2/c21-13-8-11(20(22,23)24)10-25-17(13)14-6-5-12(30-14)9-15-18(29)26(19(31)32-15)7-3-1-2-4-16(27)28/h5-6,8-10H,1-4,7H2,(H,27,28)/b15-9-.

What are the key properties of 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 504.94 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58644755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).