3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C20H14BrCl2NO4S2 — CID 126104718

About 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126104718) has the molecular formula C20H14BrCl2NO4S2 and a molecular weight of 547.28 g/mol. Its IUPAC name is 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 126104718
• Molecular Formula: C20H14BrCl2NO4S2
• Molecular Weight: 547.28 g/mol
• Exact Mass: 544.89
• IUPAC Name: 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)SC1=S
• InChI: InChI=1S/C20H14BrCl2NO4S2/c21-13-7-11(9-17-19(27)24(20(29)30-17)6-5-18(25)26)2-4-16(13)28-10-12-1-3-14(22)15(23)8-12/h1-4,7-9H,5-6,10H2,(H,25,26)/b17-9+
• InChIKey: PRWZCZFDHLVNKN-RQZCQDPDSA-N
• XLogP: 6.01
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.28
LogP ≤ 5	6.01
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-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 126104718) is 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)SC1=S.

What is the InChIKey of 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is PRWZCZFDHLVNKN-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H14BrCl2NO4S2/c21-13-7-11(9-17-19(27)24(20(29)30-17)6-5-18(25)26)2-4-16(13)28-10-12-1-3-14(22)15(23)8-12/h1-4,7-9H,5-6,10H2,(H,25,26)/b17-9+.

What are the key properties of 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 547.28 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126104718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).