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

C29H33N3O2S2 — CID 18806325

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

(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18806325) has the molecular formula C29H33N3O2S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18806325
• Molecular Formula: C29H33N3O2S2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.20
• IUPAC Name: (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCCCC)c2)SC1=S
• InChI: InChI=1S/C29H33N3O2S2/c1-3-5-7-11-17-31-28(33)26(36-29(31)35)20-23-21-32(24-14-9-8-10-15-24)30-27(23)22-13-12-16-25(19-22)34-18-6-4-2/h8-10,12-16,19-21H,3-7,11,17-18H2,1-2H3/b26-20-
• InChIKey: MSFPQRHLANCYGW-QOMWVZHYSA-N
• XLogP: 7.50
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	7.50
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)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18806325) is (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is MSFPQRHLANCYGW-QOMWVZHYSA-N. The full InChI is InChI=1S/C29H33N3O2S2/c1-3-5-7-11-17-31-28(33)26(36-29(31)35)20-23-21-32(24-14-9-8-10-15-24)30-27(23)22-13-12-16-25(19-22)34-18-6-4-2/h8-10,12-16,19-21H,3-7,11,17-18H2,1-2H3/b26-20-.

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

(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.74 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18806325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).