(5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H32N4O4S3 — CID 18806453

About (5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18806453) has the molecular formula C29H32N4O4S3 and a molecular weight of 596.80 g/mol. Its IUPAC name is (5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18806453
• Molecular Formula: C29H32N4O4S3
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.16
• IUPAC Name: (5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)SC1=S
• InChI: InChI=1S/C29H32N4O4S3/c1-2-3-4-8-14-32-28(34)26(39-29(32)38)20-23-21-33(24-11-6-5-7-12-24)30-27(23)22-10-9-13-25(19-22)40(35,36)31-15-17-37-18-16-31/h5-7,9-13,19-21H,2-4,8,14-18H2,1H3/b26-20-
• InChIKey: WIYPJOWCUVQHOZ-QOMWVZHYSA-N
• XLogP: 5.34
• TPSA: 84.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18806453) is (5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)SC1=S.

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

The InChIKey is WIYPJOWCUVQHOZ-QOMWVZHYSA-N. The full InChI is InChI=1S/C29H32N4O4S3/c1-2-3-4-8-14-32-28(34)26(39-29(32)38)20-23-21-33(24-11-6-5-7-12-24)30-27(23)22-10-9-13-25(19-22)40(35,36)31-15-17-37-18-16-31/h5-7,9-13,19-21H,2-4,8,14-18H2,1H3/b26-20-.

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

(5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 596.80 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-hexyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18806453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).