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

C21H18F3NO4S2 — CID 58644039

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

2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 58644039) has the molecular formula C21H18F3NO4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
• PubChem CID: 58644039
• Molecular Formula: C21H18F3NO4S2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.06
• IUPAC Name: 2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
• SMILES: CC(CCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S)C(=O)O
• InChI: InChI=1S/C21H18F3NO4S2/c1-12(19(27)28)4-3-9-25-18(26)17(31-20(25)30)11-15-7-8-16(29-15)13-5-2-6-14(10-13)21(22,23)24/h2,5-8,10-12H,3-4,9H2,1H3,(H,27,28)/b17-11-
• InChIKey: YOXLNAKMABQCMP-BOPFTXTBSA-N
• XLogP: 5.67
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	5.67
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 2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid?

The IUPAC name of 2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid (CID 58644039) is 2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid.

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

The canonical SMILES for 2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid is CC(CCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S)C(=O)O.

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

The InChIKey is YOXLNAKMABQCMP-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18F3NO4S2/c1-12(19(27)28)4-3-9-25-18(26)17(31-20(25)30)11-15-7-8-16(29-15)13-5-2-6-14(10-13)21(22,23)24/h2,5-8,10-12H,3-4,9H2,1H3,(H,27,28)/b17-11-.

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

2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 469.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 58644039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).