sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide

C25H28N6NaO3S- — CID 170573765

About sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide

sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide (PubChem CID 170573765) has the molecular formula C25H28N6NaO3S- and a molecular weight of 515.60 g/mol. Its IUPAC name is sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide.

Molecular Properties

• Compound Name: sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide
• PubChem CID: 170573765
• Molecular Formula: C25H28N6NaO3S-
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.18
• IUPAC Name: sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide
• SMILES: C1CCOC1.CN1CCC(O)C1=O.[H]/[C-]=C(/C=[N-])Nc1nccc(-c2csc(-c3ccccc3)n2)n1.[Na+]
• InChI: InChI=1S/C16H11N5S.C5H9NO2.C4H8O.Na/c1-11(9-17)19-16-18-8-7-13(21-16)14-10-22-15(20-14)12-5-3-2-4-6-12;1-6-3-2-4(7)5(6)8;1-2-4-5-3-1;/h1-10H,(H,18,19,21);4,7H,2-3H2,1H3;1-4H2;/q-2;;;+1
• InChIKey: VXROMRVPUNEGCK-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide?

The IUPAC name of sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide (CID 170573765) is sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide.

What is the SMILES notation for sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide?

The canonical SMILES for sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide is C1CCOC1.CN1CCC(O)C1=O.[H]/[C-]=C(/C=[N-])Nc1nccc(-c2csc(-c3ccccc3)n2)n1.[Na+].

What is the InChIKey of sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide?

The InChIKey is VXROMRVPUNEGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5S.C5H9NO2.C4H8O.Na/c1-11(9-17)19-16-18-8-7-13(21-16)14-10-22-15(20-14)12-5-3-2-4-6-12;1-6-3-2-4(7)5(6)8;1-2-4-5-3-1;/h1-10H,(H,18,19,21);4,7H,2-3H2,1H3;1-4H2;/q-2;;;+1.

What are the key properties of sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide?

sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide has a molecular weight of 515.60 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-hydroxy-1-methylpyrrolidin-2-one;oxolane;2-[[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]prop-2-enylideneazanide is sourced from PubChem (CID 170573765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).