(2R,3R)-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-hydroxybutanoic acid

C22H18F4N2O5S3 — CID 58643779

About (2R,3R)-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-hydroxybutanoic acid

(2R,3R)-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-hydroxybutanoic acid (PubChem CID 58643779) has the molecular formula C22H18F4N2O5S3 and a molecular weight of 562.59 g/mol. Its IUPAC name is (2R,3R)-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-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-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-hydroxybutanoic acid
• PubChem CID: 58643779
• Molecular Formula: C22H18F4N2O5S3
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.03
• IUPAC Name: (2R,3R)-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-hydroxybutanoic acid
• 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)O
• InChI: InChI=1S/C22H18F4N2O5S3/c1-10(18(30)20(32)33)27-17(29)4-5-28-19(31)16(36-21(28)34)8-13-6-12(9-35-13)11-2-3-15(23)14(7-11)22(24,25)26/h2-3,6-10,18,30H,4-5H2,1H3,(H,27,29)(H,32,33)/b16-8-/t10-,18-/m1/s1
• InChIKey: LHRBKSRQNNTPEQ-NQMKPWEJSA-N
• XLogP: 4.11
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2R,3R)-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-hydroxybutanoic acid?

The IUPAC name of (2R,3R)-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-hydroxybutanoic acid (CID 58643779) is (2R,3R)-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-hydroxybutanoic acid.

What is the SMILES notation for (2R,3R)-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-hydroxybutanoic acid?

The canonical SMILES for (2R,3R)-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-hydroxybutanoic acid 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)O.

What is the InChIKey of (2R,3R)-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-hydroxybutanoic acid?

The InChIKey is LHRBKSRQNNTPEQ-NQMKPWEJSA-N. The full InChI is InChI=1S/C22H18F4N2O5S3/c1-10(18(30)20(32)33)27-17(29)4-5-28-19(31)16(36-21(28)34)8-13-6-12(9-35-13)11-2-3-15(23)14(7-11)22(24,25)26/h2-3,6-10,18,30H,4-5H2,1H3,(H,27,29)(H,32,33)/b16-8-/t10-,18-/m1/s1.

What are the key properties of (2R,3R)-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-hydroxybutanoic acid?

(2R,3R)-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-hydroxybutanoic acid has a molecular weight of 562.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-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-hydroxybutanoic acid is sourced from PubChem (CID 58643779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).