2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid

C16H15N3O6S — CID 135652473

IUPAC2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid
SMILESO=C(O)CCC(/N=C/c1c(O)n(-c2ccccc2)c(=S)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H15N3O6S/c20-12(21)7-6-11(15(24)25)17-8-10-13(22)18-16(26)19(14(10)23)9-4-2-1-3-5-9/h1-5,8,11,23H,6-7H2,(H,20,21)(H,24,25)(H,18,22,26)/b17-8+
InChIKeyQWSJFWXOWRFCHX-CAOOACKPSA-N
MW377.38 g/mol
LogP1.34
Rot. Bonds7

About 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid

2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid (PubChem CID 135652473) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid
PubChem CID135652473
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Name2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid
SMILESO=C(O)CCC(/N=C/c1c(O)n(-c2ccccc2)c(=S)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H15N3O6S/c20-12(21)7-6-11(15(24)25)17-8-10-13(22)18-16(26)19(14(10)23)9-4-2-1-3-5-9/h1-5,8,11,23H,6-7H2,(H,20,21)(H,24,25)(H,18,22,26)/b17-8+
InChIKeyQWSJFWXOWRFCHX-CAOOACKPSA-N
XLogP1.34
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid?
The IUPAC name of 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid (CID 135652473) is 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid.
What is the SMILES notation for 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid?
The canonical SMILES for 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid is O=C(O)CCC(/N=C/c1c(O)n(-c2ccccc2)c(=S)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid?
The InChIKey is QWSJFWXOWRFCHX-CAOOACKPSA-N. The full InChI is InChI=1S/C16H15N3O6S/c20-12(21)7-6-11(15(24)25)17-8-10-13(22)18-16(26)19(14(10)23)9-4-2-1-3-5-9/h1-5,8,11,23H,6-7H2,(H,20,21)(H,24,25)(H,18,22,26)/b17-8+.
What are the key properties of 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid?
2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid has a molecular weight of 377.38 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanedioic acid is sourced from PubChem (CID 135652473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).