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

C29H30N4O5S3 — CID 6193538

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

4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6193538) has the molecular formula C29H30N4O5S3 and a molecular weight of 610.78 g/mol. Its IUPAC name is 4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)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-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6193538
• Molecular Formula: C29H30N4O5S3
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.14
• IUPAC Name: 4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC1=S
• InChI: InChI=1S/C29H30N4O5S3/c34-26(35)14-9-17-32-28(36)25(40-29(32)39)19-22-20-33(23-11-4-3-5-12-23)30-27(22)21-10-8-13-24(18-21)41(37,38)31-15-6-1-2-7-16-31/h3-5,8,10-13,18-20H,1-2,6-7,9,14-17H2,(H,34,35)/b25-19-
• InChIKey: SPSRKNSBNRAAJM-PLRJNAJWSA-N
• XLogP: 5.17
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	5.17
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)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-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6193538) is 4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)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-(azepan-1-ylsulfonyl)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-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC1=S.

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

The InChIKey is SPSRKNSBNRAAJM-PLRJNAJWSA-N. The full InChI is InChI=1S/C29H30N4O5S3/c34-26(35)14-9-17-32-28(36)25(40-29(32)39)19-22-20-33(23-11-4-3-5-12-23)30-27(22)21-10-8-13-24(18-21)41(37,38)31-15-6-1-2-7-16-31/h3-5,8,10-13,18-20H,1-2,6-7,9,14-17H2,(H,34,35)/b25-19-.

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

4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 610.78 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6193538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).