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

C17H15ClN2O4S3 — CID 51664264

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

3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide (PubChem CID 51664264) has the molecular formula C17H15ClN2O4S3 and a molecular weight of 442.97 g/mol. Its IUPAC name is 3-[(5E)-5-[(3-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: 3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
• PubChem CID: 51664264
• Molecular Formula: C17H15ClN2O4S3
• Molecular Weight: 442.97 g/mol
• Exact Mass: 441.99
• IUPAC Name: 3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H15ClN2O4S3/c18-12-3-1-2-11(8-12)9-14-16(22)20(17(25)26-14)6-4-15(21)19-13-5-7-27(23,24)10-13/h1-3,5,7-9,13H,4,6,10H2,(H,19,21)/b14-9+/t13-/m1/s1
• InChIKey: ZJVANMDHZJMKDZ-OZYJXZHSSA-N
• XLogP: 2.36
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• 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 3-[(5E)-5-[(3-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 3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide (CID 51664264) is 3-[(5E)-5-[(3-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 3-[(5E)-5-[(3-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 3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide is O=C(CCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1.

What is the InChIKey of 3-[(5E)-5-[(3-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 ZJVANMDHZJMKDZ-OZYJXZHSSA-N. The full InChI is InChI=1S/C17H15ClN2O4S3/c18-12-3-1-2-11(8-12)9-14-16(22)20(17(25)26-14)6-4-15(21)19-13-5-7-27(23,24)10-13/h1-3,5,7-9,13H,4,6,10H2,(H,19,21)/b14-9+/t13-/m1/s1.

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

3-[(5E)-5-[(3-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, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(3-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 51664264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).