2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate

C16H14N3O4S- — CID 135784279

IUPAC2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate
SMILESC=CCn1c(O)c(/C=N/c2ccc(CC(=O)[O-])cc2)c(=O)[nH]c1=S
InChIInChI=1S/C16H15N3O4S/c1-2-7-19-15(23)12(14(22)18-16(19)24)9-17-11-5-3-10(4-6-11)8-13(20)21/h2-6,9,23H,1,7-8H2,(H,20,21)(H,18,22,24)/p-1/b17-9+
InChIKeyACGJPHDJUKRCSR-RQZCQDPDSA-M
MW344.37 g/mol
LogP0.84
Rot. Bonds6

About 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate

2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate (PubChem CID 135784279) has the molecular formula C16H14N3O4S- and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate.

Molecular Properties

Compound Name2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate
PubChem CID135784279
Molecular FormulaC16H14N3O4S-
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate
SMILESC=CCn1c(O)c(/C=N/c2ccc(CC(=O)[O-])cc2)c(=O)[nH]c1=S
InChIInChI=1S/C16H15N3O4S/c1-2-7-19-15(23)12(14(22)18-16(19)24)9-17-11-5-3-10(4-6-11)8-13(20)21/h2-6,9,23H,1,7-8H2,(H,20,21)(H,18,22,24)/p-1/b17-9+
InChIKeyACGJPHDJUKRCSR-RQZCQDPDSA-M
XLogP0.84
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate?
The IUPAC name of 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate (CID 135784279) is 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate.
What is the SMILES notation for 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate?
The canonical SMILES for 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate is C=CCn1c(O)c(/C=N/c2ccc(CC(=O)[O-])cc2)c(=O)[nH]c1=S.
What is the InChIKey of 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate?
The InChIKey is ACGJPHDJUKRCSR-RQZCQDPDSA-M. The full InChI is InChI=1S/C16H15N3O4S/c1-2-7-19-15(23)12(14(22)18-16(19)24)9-17-11-5-3-10(4-6-11)8-13(20)21/h2-6,9,23H,1,7-8H2,(H,20,21)(H,18,22,24)/p-1/b17-9+.
What are the key properties of 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate?
2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate has a molecular weight of 344.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]phenyl]acetate is sourced from PubChem (CID 135784279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).