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

C30H27N3OS3 — CID 6192209

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

(5Z)-3-benzyl-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6192209) has the molecular formula C30H27N3OS3 and a molecular weight of 541.77 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6192209
• Molecular Formula: C30H27N3OS3
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.13
• IUPAC Name: (5Z)-3-benzyl-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C30H27N3OS3/c1-2-3-18-36-26-16-14-23(15-17-26)28-24(21-33(31-28)25-12-8-5-9-13-25)19-27-29(34)32(30(35)37-27)20-22-10-6-4-7-11-22/h4-17,19,21H,2-3,18,20H2,1H3/b27-19-
• InChIKey: LHBRMMSPCUACJX-DIBXZPPDSA-N
• XLogP: 7.83
• TPSA: 38.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
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': 'Aliphatic_long_chain', '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-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6192209) is (5Z)-3-benzyl-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1.

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

The InChIKey is LHBRMMSPCUACJX-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H27N3OS3/c1-2-3-18-36-26-16-14-23(15-17-26)28-24(21-33(31-28)25-12-8-5-9-13-25)19-27-29(34)32(30(35)37-27)20-22-10-6-4-7-11-22/h4-17,19,21H,2-3,18,20H2,1H3/b27-19-.

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

(5Z)-3-benzyl-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 541.77 g/mol, XLogP of 7.83, 9 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-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6192209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).