(2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide

C17H15ClN2O4S3 — CID 51834073

About (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide

(2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide (PubChem CID 51834073) has the molecular formula C17H15ClN2O4S3 and a molecular weight of 442.97 g/mol. Its IUPAC name is (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
• PubChem CID: 51834073
• Molecular Formula: C17H15ClN2O4S3
• Molecular Weight: 442.97 g/mol
• Exact Mass: 441.99
• IUPAC Name: (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
• SMILES: C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S
• InChI: InChI=1S/C17H15ClN2O4S3/c1-10(15(21)19-12-6-7-27(23,24)9-12)20-16(22)14(26-17(20)25)8-11-4-2-3-5-13(11)18/h2-8,10,12H,9H2,1H3,(H,19,21)/b14-8+/t10-,12+/m0/s1
• InChIKey: QZQTWQGURVLFCJ-CRDGFYCKSA-N
• XLogP: 2.36
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.97
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
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)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide?

The IUPAC name of (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide (CID 51834073) is (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide.

What is the SMILES notation for (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide?

The canonical SMILES for (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide is C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S.

What is the InChIKey of (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide?

The InChIKey is QZQTWQGURVLFCJ-CRDGFYCKSA-N. The full InChI is InChI=1S/C17H15ClN2O4S3/c1-10(15(21)19-12-6-7-27(23,24)9-12)20-16(22)14(26-17(20)25)8-11-4-2-3-5-13(11)18/h2-8,10,12H,9H2,1H3,(H,19,21)/b14-8+/t10-,12+/m0/s1.

What are the key properties of (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide?

(2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide has a molecular weight of 442.97 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide is sourced from PubChem (CID 51834073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).