(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide

C18H19FN2O4S3 — CID 51664304

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide (PubChem CID 51664304) has the molecular formula C18H19FN2O4S3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
• PubChem CID: 51664304
• Molecular Formula: C18H19FN2O4S3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.05
• IUPAC Name: (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
• SMILES: C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccc(F)c2)SC1=S
• InChI: InChI=1S/C18H19FN2O4S3/c1-11(16(22)20(2)14-6-7-28(24,25)10-14)21-17(23)15(27-18(21)26)9-12-4-3-5-13(19)8-12/h3-5,8-9,11,14H,6-7,10H2,1-2H3/b15-9+/t11-,14+/m0/s1
• InChIKey: MGCXBLGANYGANY-VTTYLAKYSA-N
• XLogP: 2.06
• TPSA: 74.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide (CID 51664304) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide.

What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide is C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccc(F)c2)SC1=S.

What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The InChIKey is MGCXBLGANYGANY-VTTYLAKYSA-N. The full InChI is InChI=1S/C18H19FN2O4S3/c1-11(16(22)20(2)14-6-7-28(24,25)10-14)21-17(23)15(27-18(21)26)9-12-4-3-5-13(19)8-12/h3-5,8-9,11,14H,6-7,10H2,1-2H3/b15-9+/t11-,14+/m0/s1.

What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide?

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide has a molecular weight of 442.56 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 51664304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).