4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one

C21H15F3N2O4S3 — CID 87210783

About 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one

4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one (PubChem CID 87210783) has the molecular formula C21H15F3N2O4S3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one
• PubChem CID: 87210783
• Molecular Formula: C21H15F3N2O4S3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.01
• IUPAC Name: 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one
• SMILES: O=C(O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1.O=C1NCCS1
• InChI: InChI=1S/C18H10F3NO3S2.C3H5NOS/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25;5-3-4-1-2-6-3/h1-9H,(H,24,25);1-2H2,(H,4,5)
• InChIKey: UPVBNPCIUFFJOF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one?

The IUPAC name of 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one (CID 87210783) is 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one.

What is the SMILES notation for 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one?

The canonical SMILES for 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one is O=C(O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1.O=C1NCCS1.

What is the InChIKey of 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one?

The InChIKey is UPVBNPCIUFFJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3NO3S2.C3H5NOS/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25;5-3-4-1-2-6-3/h1-9H,(H,24,25);1-2H2,(H,4,5).

What are the key properties of 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one?

4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one has a molecular weight of 512.56 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid;1,3-thiazolidin-2-one is sourced from PubChem (CID 87210783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).