SPUIWDWQKRIQCN-UHFFFAOYSA-N

C₁₃H₁₇N₃OS — CID 135989212

About SPUIWDWQKRIQCN-UHFFFAOYSA-N

SPUIWDWQKRIQCN-UHFFFAOYSA-N (PubChem CID 135989212) has the molecular formula C₁₃H₁₇N₃OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-methyl-5-propan-2-yl-2-(pyridin-2-ylmethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: SPUIWDWQKRIQCN-UHFFFAOYSA-N
• PubChem CID: 135989212
• Molecular Formula: C₁₃H₁₇N₃OS
• Molecular Weight: 263.37 g/mol
• Exact Mass: 263.11
• IUPAC Name: 5-methyl-5-propan-2-yl-2-(pyridin-2-ylmethylimino)-1,3-thiazolidin-4-one
• SMILES: CC(C)C1(C)S/C(=N/Cc2ccccn2)NC1=O
• InChI: InChI=1S/C13H17N3OS/c1-9(2)13(3)11(17)16-12(18-13)15-8-10-6-4-5-7-14-10/h4-7,9H,8H2,1-3H3,(H,15,16,17)
• InChIKey: SPUIWDWQKRIQCN-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.37
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of SPUIWDWQKRIQCN-UHFFFAOYSA-N?

The IUPAC name of SPUIWDWQKRIQCN-UHFFFAOYSA-N (CID 135989212) is 5-methyl-5-propan-2-yl-2-(pyridin-2-ylmethylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for SPUIWDWQKRIQCN-UHFFFAOYSA-N?

The canonical SMILES for SPUIWDWQKRIQCN-UHFFFAOYSA-N is CC(C)C1(C)S/C(=N/Cc2ccccn2)NC1=O.

What is the InChIKey of SPUIWDWQKRIQCN-UHFFFAOYSA-N?

The InChIKey is SPUIWDWQKRIQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(2)13(3)11(17)16-12(18-13)15-8-10-6-4-5-7-14-10/h4-7,9H,8H2,1-3H3,(H,15,16,17).

What are the key properties of SPUIWDWQKRIQCN-UHFFFAOYSA-N?

SPUIWDWQKRIQCN-UHFFFAOYSA-N has a molecular weight of 263.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for SPUIWDWQKRIQCN-UHFFFAOYSA-N is sourced from PubChem (CID 135989212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135989212 — identifiers, structure, computed properties (public domain)

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