5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C33H32N4O3S3 — CID 4701132

About 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4701132) has the molecular formula C33H32N4O3S3 and a molecular weight of 628.85 g/mol. Its IUPAC name is 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4701132
• Molecular Formula: C33H32N4O3S3
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.16
• IUPAC Name: 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC(=S)N1CCc1ccccc1
• InChI: InChI=1S/C33H32N4O3S3/c38-32-30(42-33(41)36(32)21-18-25-12-5-3-6-13-25)23-27-24-37(28-15-7-4-8-16-28)34-31(27)26-14-11-17-29(22-26)43(39,40)35-19-9-1-2-10-20-35/h3-8,11-17,22-24H,1-2,9-10,18-21H2
• InChIKey: ZETKMRSXBLXTBX-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
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 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4701132) is 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC(=S)N1CCc1ccccc1.

What is the InChIKey of 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZETKMRSXBLXTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3S3/c38-32-30(42-33(41)36(32)21-18-25-12-5-3-6-13-25)23-27-24-37(28-15-7-4-8-16-28)34-31(27)26-14-11-17-29(22-26)43(39,40)35-19-9-1-2-10-20-35/h3-8,11-17,22-24H,1-2,9-10,18-21H2.

What are the key properties of 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 628.85 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4701132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).