tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate

C26H26F4N2O5S3 — CID 58643626

About tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate

tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate (PubChem CID 58643626) has the molecular formula C26H26F4N2O5S3 and a molecular weight of 618.70 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate
• PubChem CID: 58643626
• Molecular Formula: C26H26F4N2O5S3
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.09
• IUPAC Name: tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate
• SMILES: C[C@H](NC(=O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S)[C@@H](O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H26F4N2O5S3/c1-13(21(34)23(36)37-25(2,3)4)31-20(33)7-8-32-22(35)19(40-24(32)38)11-16-9-15(12-39-16)14-5-6-18(27)17(10-14)26(28,29)30/h5-6,9-13,21,34H,7-8H2,1-4H3,(H,31,33)/b19-11-/t13-,21+/m0/s1
• InChIKey: UDGDJAQYOFTZDS-WYDLUNCHSA-N
• XLogP: 5.37
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate?

The IUPAC name of tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate (CID 58643626) is tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate.

What is the SMILES notation for tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate?

The canonical SMILES for tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate is C[C@H](NC(=O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S)[C@@H](O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate?

The InChIKey is UDGDJAQYOFTZDS-WYDLUNCHSA-N. The full InChI is InChI=1S/C26H26F4N2O5S3/c1-13(21(34)23(36)37-25(2,3)4)31-20(33)7-8-32-22(35)19(40-24(32)38)11-16-9-15(12-39-16)14-5-6-18(27)17(10-14)26(28,29)30/h5-6,9-13,21,34H,7-8H2,1-4H3,(H,31,33)/b19-11-/t13-,21+/m0/s1.

What are the key properties of tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate?

tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate has a molecular weight of 618.70 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S)-3-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybutanoate is sourced from PubChem (CID 58643626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).