4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C31H27N3O4S2 — CID 6192478

About 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6192478) has the molecular formula C31H27N3O4S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6192478
• Molecular Formula: C31H27N3O4S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.14
• IUPAC Name: 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c2)cc1
• InChI: InChI=1S/C31H27N3O4S2/c1-21-12-14-22(15-13-21)20-38-26-10-5-7-23(17-26)29-24(19-34(32-29)25-8-3-2-4-9-25)18-27-30(37)33(31(39)40-27)16-6-11-28(35)36/h2-5,7-10,12-15,17-19H,6,11,16,20H2,1H3,(H,35,36)/b27-18-
• InChIKey: LEXUOWLQJWUEHZ-IMRQLAEWSA-N
• XLogP: 6.49
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
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 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6192478) is 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c2)cc1.

What is the InChIKey of 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is LEXUOWLQJWUEHZ-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H27N3O4S2/c1-21-12-14-22(15-13-21)20-38-26-10-5-7-23(17-26)29-24(19-34(32-29)25-8-3-2-4-9-25)18-27-30(37)33(31(39)40-27)16-6-11-28(35)36/h2-5,7-10,12-15,17-19H,6,11,16,20H2,1H3,(H,35,36)/b27-18-.

What are the key properties of 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 569.71 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6192478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).