3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H29N3O4S3 — CID 4187611

About 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4187611) has the molecular formula C28H29N3O4S3 and a molecular weight of 567.76 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4187611
• Molecular Formula: C28H29N3O4S3
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.13
• IUPAC Name: 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
• InChI: InChI=1S/C28H29N3O4S3/c1-19(2)12-14-35-24-10-8-20(9-11-24)26-21(17-30(29-26)22-6-4-3-5-7-22)16-25-27(32)31(28(36)37-25)23-13-15-38(33,34)18-23/h3-11,16-17,19,23H,12-15,18H2,1-2H3
• InChIKey: PTIAICMCXVOOKI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	5.35
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4187611) is 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1.

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

The InChIKey is PTIAICMCXVOOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S3/c1-19(2)12-14-35-24-10-8-20(9-11-24)26-21(17-30(29-26)22-6-4-3-5-7-22)16-25-27(32)31(28(36)37-25)23-13-15-38(33,34)18-23/h3-11,16-17,19,23H,12-15,18H2,1-2H3.

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

3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 567.76 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4187611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).