(5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H24N6O5S2 — CID 118339612

About (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339612) has the molecular formula C22H24N6O5S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 118339612
• Molecular Formula: C22H24N6O5S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.12
• IUPAC Name: (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(CCO)c1cc(/C=C2/SC(=O)NC2=O)nc(N2CC3(C2)CN(S(=O)(=O)c2ccccc2)C3)n1
• InChI: InChI=1S/C22H24N6O5S2/c1-26(7-8-29)18-10-15(9-17-19(30)25-21(31)34-17)23-20(24-18)27-11-22(12-27)13-28(14-22)35(32,33)16-5-3-2-4-6-16/h2-6,9-10,29H,7-8,11-14H2,1H3,(H,25,30,31)/b17-9+
• InChIKey: IDBUFQGJPFZWOU-RQZCQDPDSA-N
• XLogP: 0.74
• TPSA: 136.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339612) is (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCO)c1cc(/C=C2/SC(=O)NC2=O)nc(N2CC3(C2)CN(S(=O)(=O)c2ccccc2)C3)n1.

What is the InChIKey of (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is IDBUFQGJPFZWOU-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H24N6O5S2/c1-26(7-8-29)18-10-15(9-17-19(30)25-21(31)34-17)23-20(24-18)27-11-22(12-27)13-28(14-22)35(32,33)16-5-3-2-4-6-16/h2-6,9-10,29H,7-8,11-14H2,1H3,(H,25,30,31)/b17-9+.

What are the key properties of (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 516.61 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).