(5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C30H32N4O4S3 — CID 6193590

About (5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6193590) has the molecular formula C30H32N4O4S3 and a molecular weight of 608.81 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6193590
• Molecular Formula: C30H32N4O4S3
• Molecular Weight: 608.81 g/mol
• Exact Mass: 608.16
• IUPAC Name: (5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CC4CCCO4)C3=O)c2)C1
• InChI: InChI=1S/C30H32N4O4S3/c1-21-8-6-14-32(18-21)41(36,37)26-13-5-9-22(16-26)28-23(19-34(31-28)24-10-3-2-4-11-24)17-27-29(35)33(30(39)40-27)20-25-12-7-15-38-25/h2-5,9-11,13,16-17,19,21,25H,6-8,12,14-15,18,20H2,1H3/b27-17-
• InChIKey: XOXYVGLWILWGKF-PKAZHMFMSA-N
• XLogP: 5.34
• TPSA: 84.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.81
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': '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-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6193590) is (5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CCCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CC4CCCO4)C3=O)c2)C1.

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

The InChIKey is XOXYVGLWILWGKF-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H32N4O4S3/c1-21-8-6-14-32(18-21)41(36,37)26-13-5-9-22(16-26)28-23(19-34(31-28)24-10-3-2-4-11-24)17-27-29(35)33(30(39)40-27)20-25-12-7-15-38-25/h2-5,9-11,13,16-17,19,21,25H,6-8,12,14-15,18,20H2,1H3/b27-17-.

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

(5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 608.81 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6193590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).