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

C20H13Br2F3N2O3S2 — CID 16631500

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

2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 16631500) has the molecular formula C20H13Br2F3N2O3S2 and a molecular weight of 610.27 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 16631500
• Molecular Formula: C20H13Br2F3N2O3S2
• Molecular Weight: 610.27 g/mol
• Exact Mass: 607.87
• IUPAC Name: 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: CC(C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S
• InChI: InChI=1S/C20H13Br2F3N2O3S2/c1-9(17(29)26-13-4-2-3-11(7-13)20(23,24)25)27-18(30)15(32-19(27)31)6-10-5-12(21)8-14(22)16(10)28/h2-9,28H,1H3,(H,26,29)/b15-6-
• InChIKey: JBEMADSUNAWHFQ-UUASQNMZSA-N
• XLogP: 6.16
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.27
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
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 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 16631500) is 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S.

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

The InChIKey is JBEMADSUNAWHFQ-UUASQNMZSA-N. The full InChI is InChI=1S/C20H13Br2F3N2O3S2/c1-9(17(29)26-13-4-2-3-11(7-13)20(23,24)25)27-18(30)15(32-19(27)31)6-10-5-12(21)8-14(22)16(10)28/h2-9,28H,1H3,(H,26,29)/b15-6-.

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

2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 610.27 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 16631500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).