2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid

C14H13N3O5S — CID 135652009

IUPAC2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C14H13N3O5S/c18-8-3-1-7(2-4-8)5-10(13(21)22)15-6-9-11(19)16-14(23)17-12(9)20/h1-4,6,10,18H,5H2,(H,21,22)(H3,16,17,19,20,23)/b15-6+
InChIKeyJTDDACXYBBUUBI-GIDUJCDVSA-N
MW335.34 g/mol
LogP0.96
Rot. Bonds5

About 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid

2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 135652009) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID135652009
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C14H13N3O5S/c18-8-3-1-7(2-4-8)5-10(13(21)22)15-6-9-11(19)16-14(23)17-12(9)20/h1-4,6,10,18H,5H2,(H,21,22)(H3,16,17,19,20,23)/b15-6+
InChIKeyJTDDACXYBBUUBI-GIDUJCDVSA-N
XLogP0.96
TPSA138.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 135937433
methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 136700661
methyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 4830198
(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
CID 54458262
2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652094
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 3713857
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
(2S)-2-diazenyl-3-(4-hydroxyphenyl)propanoic acid
CID 23386502
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
CID 7694259

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid (CID 135652009) is 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)/N=C/c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JTDDACXYBBUUBI-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H13N3O5S/c18-8-3-1-7(2-4-8)5-10(13(21)22)15-6-9-11(19)16-14(23)17-12(9)20/h1-4,6,10,18H,5H2,(H,21,22)(H3,16,17,19,20,23)/b15-6+.
What are the key properties of 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 335.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 135652009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).