ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate

C9H12N4O4S — CID 42612912

IUPACethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate
SMILESCCOC(=O)/C(Cc1c(N)[nH]c(=S)[nH]c1=O)=N\O
InChIInChI=1S/C9H12N4O4S/c1-2-17-8(15)5(13-16)3-4-6(10)11-9(18)12-7(4)14/h16H,2-3H2,1H3,(H4,10,11,12,14,18)/b13-5-
InChIKeyYZFMRCUMWQEDPQ-ACAGNQJTSA-N
MW272.29 g/mol
LogP-0.05
Rot. Bonds4

About ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate

ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate (PubChem CID 42612912) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate
PubChem CID42612912
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Nameethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate
SMILESCCOC(=O)/C(Cc1c(N)[nH]c(=S)[nH]c1=O)=N\O
InChIInChI=1S/C9H12N4O4S/c1-2-17-8(15)5(13-16)3-4-6(10)11-9(18)12-7(4)14/h16H,2-3H2,1H3,(H4,10,11,12,14,18)/b13-5-
InChIKeyYZFMRCUMWQEDPQ-ACAGNQJTSA-N
XLogP-0.05
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate with MolForge

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Related Compounds

ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
CID 86601098
ethyl 2-hydroxyimino-3-(4-methylphenyl)propanoate
CID 142461557
ethyl (2Z,4E)-2,4-bis(hydroxyimino)butanoate
CID 139266119
ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
CID 3659581
2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 686779
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
CID 88776427
ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
CID 139266120
ethyl 2-hydroxyimino-3-(4-oxopiperidin-1-yl)propanoate
CID 85434640
ethyl (2E)-2-hydroxyimino-5,5-dimethylhexanoate
CID 18370813
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate?
The IUPAC name of ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate (CID 42612912) is ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate.
What is the SMILES notation for ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate?
The canonical SMILES for ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate is CCOC(=O)/C(Cc1c(N)[nH]c(=S)[nH]c1=O)=N\O.
What is the InChIKey of ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate?
The InChIKey is YZFMRCUMWQEDPQ-ACAGNQJTSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-2-17-8(15)5(13-16)3-4-6(10)11-9(18)12-7(4)14/h16H,2-3H2,1H3,(H4,10,11,12,14,18)/b13-5-.
What are the key properties of ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate?
ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate has a molecular weight of 272.29 g/mol, XLogP of -0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 42612912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).