cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid

C21H15F4NO3S3 — CID 91483915

About cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 91483915) has the molecular formula C21H15F4NO3S3 and a molecular weight of 501.55 g/mol. Its IUPAC name is cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid
• PubChem CID: 91483915
• Molecular Formula: C21H15F4NO3S3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.02
• IUPAC Name: cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)[C@@H]1CC[C@H](N2C(=O)C(=Cc3cc(-c4ccc(F)c(C(F)(F)F)c4)cs3)SC2=S)C1
• InChI: InChI=1S/C21H15F4NO3S3/c22-16-4-2-10(7-15(16)21(23,24)25)12-6-14(31-9-12)8-17-18(27)26(20(30)32-17)13-3-1-11(5-13)19(28)29/h2,4,6-9,11,13H,1,3,5H2,(H,28,29)/t11-,13+/m1/s1
• InChIKey: OYTKWGGPVCSXFK-YPMHNXCESA-N
• XLogP: 6.03
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	6.03
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 cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid (CID 91483915) is cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](N2C(=O)C(=Cc3cc(-c4ccc(F)c(C(F)(F)F)c4)cs3)SC2=S)C1.

What is the InChIKey of cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid?

The InChIKey is OYTKWGGPVCSXFK-YPMHNXCESA-N. The full InChI is InChI=1S/C21H15F4NO3S3/c22-16-4-2-10(7-15(16)21(23,24)25)12-6-14(31-9-12)8-17-18(27)26(20(30)32-17)13-3-1-11(5-13)19(28)29/h2,4,6-9,11,13H,1,3,5H2,(H,28,29)/t11-,13+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid?

cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 91483915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).