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

C23H21BrN2O6S2 — CID 126241972

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

3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126241972) has the molecular formula C23H21BrN2O6S2 and a molecular weight of 565.47 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 126241972
• Molecular Formula: C23H21BrN2O6S2
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.00
• IUPAC Name: 3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C23H21BrN2O6S2/c1-13-4-3-5-15(8-13)25-19(27)12-32-21-16(24)9-14(10-17(21)31-2)11-18-22(30)26(23(33)34-18)7-6-20(28)29/h3-5,8-11H,6-7,12H2,1-2H3,(H,25,27)(H,28,29)/b18-11-
• InChIKey: QNUYRYYZRLUCCF-WQRHYEAKSA-N
• XLogP: 4.46
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 126241972) is 3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1.

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

The InChIKey is QNUYRYYZRLUCCF-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H21BrN2O6S2/c1-13-4-3-5-15(8-13)25-19(27)12-32-21-16(24)9-14(10-17(21)31-2)11-18-22(30)26(23(33)34-18)7-6-20(28)29/h3-5,8-11H,6-7,12H2,1-2H3,(H,25,27)(H,28,29)/b18-11-.

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

3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 565.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126241972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).