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

C26H26N4O3S3 — CID 2008393

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

(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2008393) has the molecular formula C26H26N4O3S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2008393
• Molecular Formula: C26H26N4O3S3
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.12
• IUPAC Name: (5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC1=S
• InChI: InChI=1S/C26H26N4O3S3/c1-28-25(31)23(35-26(28)34)17-20-18-30(21-11-5-4-6-12-21)27-24(20)19-10-9-13-22(16-19)36(32,33)29-14-7-2-3-8-15-29/h4-6,9-13,16-18H,2-3,7-8,14-15H2,1H3/b23-17-
• InChIKey: XMEICTUTYZKZAH-QJOMJCCJSA-N
• XLogP: 4.93
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	4.93
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 (5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2008393) is (5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCCC3)c2)SC1=S.

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

The InChIKey is XMEICTUTYZKZAH-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H26N4O3S3/c1-28-25(31)23(35-26(28)34)17-20-18-30(21-11-5-4-6-12-21)27-24(20)19-10-9-13-22(16-19)36(32,33)29-14-7-2-3-8-15-29/h4-6,9-13,16-18H,2-3,7-8,14-15H2,1H3/b23-17-.

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

(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 538.72 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2008393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).