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

C21H17ClF3NO4S2 — CID 58643782

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

5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid (PubChem CID 58643782) has the molecular formula C21H17ClF3NO4S2 and a molecular weight of 503.95 g/mol. Its IUPAC name is 5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid
• PubChem CID: 58643782
• Molecular Formula: C21H17ClF3NO4S2
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.02
• IUPAC Name: 5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid
• SMILES: CC(CCCN1C(=O)/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1=S)C(=O)O
• InChI: InChI=1S/C21H17ClF3NO4S2/c1-11(19(28)29)3-2-8-26-18(27)17(32-20(26)31)10-13-5-7-16(30-13)14-9-12(21(23,24)25)4-6-15(14)22/h4-7,9-11H,2-3,8H2,1H3,(H,28,29)/b17-10-
• InChIKey: RDZQKWIMQNIFGB-YVLHZVERSA-N
• XLogP: 6.32
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	6.32
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid?

The IUPAC name of 5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid (CID 58643782) is 5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid.

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

The canonical SMILES for 5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid is CC(CCCN1C(=O)/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1=S)C(=O)O.

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

The InChIKey is RDZQKWIMQNIFGB-YVLHZVERSA-N. The full InChI is InChI=1S/C21H17ClF3NO4S2/c1-11(19(28)29)3-2-8-26-18(27)17(32-20(26)31)10-13-5-7-16(30-13)14-9-12(21(23,24)25)4-6-15(14)22/h4-7,9-11H,2-3,8H2,1H3,(H,28,29)/b17-10-.

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

5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid has a molecular weight of 503.95 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpentanoic acid is sourced from PubChem (CID 58643782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).