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

C29H25N3O5S3 — CID 4700064

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

2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 4700064) has the molecular formula C29H25N3O5S3 and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
• PubChem CID: 4700064
• Molecular Formula: C29H25N3O5S3
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.10
• IUPAC Name: 2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
• SMILES: Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(CCS(=O)(=O)O)C3=O)c2)cc1
• InChI: InChI=1S/C29H25N3O5S3/c1-20-10-12-21(13-11-20)19-37-25-9-5-6-22(16-25)27-23(18-32(30-27)24-7-3-2-4-8-24)17-26-28(33)31(29(38)39-26)14-15-40(34,35)36/h2-13,16-18H,14-15,19H2,1H3,(H,34,35,36)
• InChIKey: QHBDPEDXYJJAHP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 4700064) is 2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

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

The canonical SMILES for 2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(CCS(=O)(=O)O)C3=O)c2)cc1.

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

The InChIKey is QHBDPEDXYJJAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S3/c1-20-10-12-21(13-11-20)19-37-25-9-5-6-22(16-25)27-23(18-32(30-27)24-7-3-2-4-8-24)17-26-28(33)31(29(38)39-26)14-15-40(34,35)36/h2-13,16-18H,14-15,19H2,1H3,(H,34,35,36).

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

2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 591.74 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 4700064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).