3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide

C20H15ClF2N2O2S3 — CID 2309165

About 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide

3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide (PubChem CID 2309165) has the molecular formula C20H15ClF2N2O2S3 and a molecular weight of 485.00 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
• PubChem CID: 2309165
• Molecular Formula: C20H15ClF2N2O2S3
• Molecular Weight: 485.00 g/mol
• Exact Mass: 484.00
• IUPAC Name: 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(SC(F)F)cc1
• InChI: InChI=1S/C20H15ClF2N2O2S3/c21-15-4-2-1-3-12(15)11-16-18(27)25(20(28)30-16)10-9-17(26)24-13-5-7-14(8-6-13)29-19(22)23/h1-8,11,19H,9-10H2,(H,24,26)/b16-11-
• InChIKey: OLZLRIVMUQMLCM-WJDWOHSUSA-N
• XLogP: 5.88
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.00
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?

The IUPAC name of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide (CID 2309165) is 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide.

What is the SMILES notation for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?

The canonical SMILES for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide is O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(SC(F)F)cc1.

What is the InChIKey of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?

The InChIKey is OLZLRIVMUQMLCM-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15ClF2N2O2S3/c21-15-4-2-1-3-12(15)11-16-18(27)25(20(28)30-16)10-9-17(26)24-13-5-7-14(8-6-13)29-19(22)23/h1-8,11,19H,9-10H2,(H,24,26)/b16-11-.

What are the key properties of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?

3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide has a molecular weight of 485.00 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 2309165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).