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

C15H14N4O4S — CID 1415643

IUPAC2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
SMILESC=CCn1c(O)c(C=NNC(=O)c2ccccc2O)c(=O)[nH]c1=S
InChIInChI=1S/C15H14N4O4S/c1-2-7-19-14(23)10(12(21)17-15(19)24)8-16-18-13(22)9-5-3-4-6-11(9)20/h2-6,8,20,23H,1,7H2,(H,18,22)(H,17,21,24)
InChIKeyVARUMAPOHWUFCF-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.27
Rot. Bonds5

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

2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide (PubChem CID 1415643) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
PubChem CID1415643
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
SMILESC=CCn1c(O)c(C=NNC(=O)c2ccccc2O)c(=O)[nH]c1=S
InChIInChI=1S/C15H14N4O4S/c1-2-7-19-14(23)10(12(21)17-15(19)24)8-16-18-13(22)9-5-3-4-6-11(9)20/h2-6,8,20,23H,1,7H2,(H,18,22)(H,17,21,24)
InChIKeyVARUMAPOHWUFCF-UHFFFAOYSA-N
XLogP1.27
TPSA119.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.27
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135469819
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 137266611
N-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzamide
CID 135473969
2-hydroxy-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide
CID 135535940
2-hydroxy-N-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1391445
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784234
4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
CID 135840093
N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
CID 135427150
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide (CID 1415643) is 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide is C=CCn1c(O)c(C=NNC(=O)c2ccccc2O)c(=O)[nH]c1=S.
What is the InChIKey of 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide?
The InChIKey is VARUMAPOHWUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-2-7-19-14(23)10(12(21)17-15(19)24)8-16-18-13(22)9-5-3-4-6-11(9)20/h2-6,8,20,23H,1,7H2,(H,18,22)(H,17,21,24).
What are the key properties of 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide?
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide has a molecular weight of 346.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 1415643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).