5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one

C13H11N5O4S — CID 137326547

IUPAC5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one
SMILESCn1c(=O)c2c(Nc3ccc([N+](=O)[O-])cc3)noc2n(C)c1=S
InChIInChI=1S/C13H11N5O4S/c1-16-11(19)9-10(15-22-12(9)17(2)13(16)23)14-7-3-5-8(6-4-7)18(20)21/h3-6H,1-2H3,(H,14,15)
InChIKeyZUSLKNGYRPUHAS-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.25
Rot. Bonds3

About 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one

5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one (PubChem CID 137326547) has the molecular formula C13H11N5O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one
PubChem CID137326547
Molecular FormulaC13H11N5O4S
Molecular Weight333.33 g/mol
Exact Mass333.05
IUPAC Name5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one
SMILESCn1c(=O)c2c(Nc3ccc([N+](=O)[O-])cc3)noc2n(C)c1=S
InChIInChI=1S/C13H11N5O4S/c1-16-11(19)9-10(15-22-12(9)17(2)13(16)23)14-7-3-5-8(6-4-7)18(20)21/h3-6H,1-2H3,(H,14,15)
InChIKeyZUSLKNGYRPUHAS-UHFFFAOYSA-N
XLogP2.25
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one (CID 137326547) is 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one is Cn1c(=O)c2c(Nc3ccc([N+](=O)[O-])cc3)noc2n(C)c1=S.
What is the InChIKey of 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZUSLKNGYRPUHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4S/c1-16-11(19)9-10(15-22-12(9)17(2)13(16)23)14-7-3-5-8(6-4-7)18(20)21/h3-6H,1-2H3,(H,14,15).
What are the key properties of 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one has a molecular weight of 333.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-(4-nitroanilino)-6-sulfanylidene-[1,2]oxazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137326547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).