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

C34H27N3O2S2 — CID 6192467

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

(5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6192467) has the molecular formula C34H27N3O2S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6192467
• Molecular Formula: C34H27N3O2S2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.15
• IUPAC Name: (5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c2)cc1
• InChI: InChI=1S/C34H27N3O2S2/c1-24-15-17-26(18-16-24)23-39-30-14-8-11-27(19-30)32-28(22-37(35-32)29-12-6-3-7-13-29)20-31-33(38)36(34(40)41-31)21-25-9-4-2-5-10-25/h2-20,22H,21,23H2,1H3/b31-20-
• InChIKey: BMXGAMDPRUPKPU-GTWSWNCMSA-N
• XLogP: 7.83
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6192467) is (5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c2)cc1.

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

The InChIKey is BMXGAMDPRUPKPU-GTWSWNCMSA-N. The full InChI is InChI=1S/C34H27N3O2S2/c1-24-15-17-26(18-16-24)23-39-30-14-8-11-27(19-30)32-28(22-37(35-32)29-12-6-3-7-13-29)20-31-33(38)36(34(40)41-31)21-25-9-4-2-5-10-25/h2-20,22H,21,23H2,1H3/b31-20-.

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

(5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 573.74 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6192467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).