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

C20H13Cl2F3N2O2S2 — CID 3721059

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

3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 3721059) has the molecular formula C20H13Cl2F3N2O2S2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 3721059
• Molecular Formula: C20H13Cl2F3N2O2S2
• Molecular Weight: 505.37 g/mol
• Exact Mass: 503.97
• IUPAC Name: 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)C(=Cc2ccccc2Cl)SC1=S)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H13Cl2F3N2O2S2/c21-14-4-2-1-3-11(14)9-16-18(29)27(19(30)31-16)8-7-17(28)26-12-5-6-15(22)13(10-12)20(23,24)25/h1-6,9-10H,7-8H2,(H,26,28)
• InChIKey: LNOQCTPUWWOPJI-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• 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 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 3721059) is 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)C(=Cc2ccccc2Cl)SC1=S)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is LNOQCTPUWWOPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O2S2/c21-14-4-2-1-3-11(14)9-16-18(29)27(19(30)31-16)8-7-17(28)26-12-5-6-15(22)13(10-12)20(23,24)25/h1-6,9-10H,7-8H2,(H,26,28).

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

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

Where does this data come from?

All data for 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 3721059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).