N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide

C14H14N4O4S — CID 135469819

IUPACN-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide
SMILESCCn1c(O)c(/C=N/NC(=O)c2ccccc2O)c(=O)[nH]c1=S
InChIInChI=1S/C14H14N4O4S/c1-2-18-13(22)9(11(20)16-14(18)23)7-15-17-12(21)8-5-3-4-6-10(8)19/h3-7,19,22H,2H2,1H3,(H,17,21)(H,16,20,23)/b15-7+
InChIKeyPKEJLFAQXLJGDX-VIZOYTHASA-N
MW334.36 g/mol
LogP1.10
Rot. Bonds4

About N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide

N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide (PubChem CID 135469819) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide
PubChem CID135469819
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC NameN-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide
SMILESCCn1c(O)c(/C=N/NC(=O)c2ccccc2O)c(=O)[nH]c1=S
InChIInChI=1S/C14H14N4O4S/c1-2-18-13(22)9(11(20)16-14(18)23)7-15-17-12(21)8-5-3-4-6-10(8)19/h3-7,19,22H,2H2,1H3,(H,17,21)(H,16,20,23)/b15-7+
InChIKeyPKEJLFAQXLJGDX-VIZOYTHASA-N
XLogP1.10
TPSA119.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 137266611
2-hydroxy-N-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1391445
N-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzamide
CID 135473969
N-[(E)-(1-ethylbenzimidazol-2-yl)methylideneamino]-2-hydroxybenzamide
CID 44791043
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
2-hydroxy-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6898847
2-hydroxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
CID 4683367
2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 2024283
N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
CID 135493390
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
2-hydroxy-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5417784

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide?
The IUPAC name of N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide (CID 135469819) is N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide is CCn1c(O)c(/C=N/NC(=O)c2ccccc2O)c(=O)[nH]c1=S.
What is the InChIKey of N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide?
The InChIKey is PKEJLFAQXLJGDX-VIZOYTHASA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-2-18-13(22)9(11(20)16-14(18)23)7-15-17-12(21)8-5-3-4-6-10(8)19/h3-7,19,22H,2H2,1H3,(H,17,21)(H,16,20,23)/b15-7+.
What are the key properties of N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide?
N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide has a molecular weight of 334.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 135469819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).