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

C21H16BrF3N2O2S2 — CID 16630258

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

4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 16630258) has the molecular formula C21H16BrF3N2O2S2 and a molecular weight of 529.40 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 16630258
• Molecular Formula: C21H16BrF3N2O2S2
• Molecular Weight: 529.40 g/mol
• Exact Mass: 527.98
• IUPAC Name: 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H16BrF3N2O2S2/c22-15-8-6-13(7-9-15)11-17-19(29)27(20(30)31-17)10-2-5-18(28)26-16-4-1-3-14(12-16)21(23,24)25/h1,3-4,6-9,11-12H,2,5,10H2,(H,26,28)/b17-11-
• InChIKey: IDNWHTNLELRVNQ-BOPFTXTBSA-N
• XLogP: 6.09
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	6.09
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 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 16630258) is 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

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

The canonical SMILES for 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is O=C(CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is IDNWHTNLELRVNQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H16BrF3N2O2S2/c22-15-8-6-13(7-9-15)11-17-19(29)27(20(30)31-17)10-2-5-18(28)26-16-4-1-3-14(12-16)21(23,24)25/h1,3-4,6-9,11-12H,2,5,10H2,(H,26,28)/b17-11-.

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

4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 529.40 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 16630258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).