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

C20H13Cl2F3N2O2S2 — CID 16631458

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

2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 16631458) has the molecular formula C20H13Cl2F3N2O2S2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 16631458
• Molecular Formula: C20H13Cl2F3N2O2S2
• Molecular Weight: 505.37 g/mol
• Exact Mass: 503.97
• IUPAC Name: 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
• SMILES: CC(C(=O)Nc1ccccc1C(F)(F)F)N1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S
• InChI: InChI=1S/C20H13Cl2F3N2O2S2/c1-10(17(28)26-14-8-3-2-6-12(14)20(23,24)25)27-18(29)15(31-19(27)30)9-11-5-4-7-13(21)16(11)22/h2-10H,1H3,(H,26,28)/b15-9-
• InChIKey: JWAIBDZPKNYIPW-DHDCSXOGSA-N
• XLogP: 6.24
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 16631458) is 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1ccccc1C(F)(F)F)N1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S.

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

The InChIKey is JWAIBDZPKNYIPW-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O2S2/c1-10(17(28)26-14-8-3-2-6-12(14)20(23,24)25)27-18(29)15(31-19(27)30)9-11-5-4-7-13(21)16(11)22/h2-10H,1H3,(H,26,28)/b15-9-.

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

2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 505.37 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 16631458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).