2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione

C11H6N4O4S — CID 871226

IUPAC2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
SMILESO=C1CC(=O)N2N=C(c3cccc([N+](=O)[O-])c3)SC2=N1
InChIInChI=1S/C11H6N4O4S/c16-8-5-9(17)14-11(12-8)20-10(13-14)6-2-1-3-7(4-6)15(18)19/h1-4H,5H2
InChIKeyCTLPCLPKMCAAPY-UHFFFAOYSA-N
MW290.26 g/mol
LogP1.12
Rot. Bonds2

About 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione

2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione (PubChem CID 871226) has the molecular formula C11H6N4O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
PubChem CID871226
Molecular FormulaC11H6N4O4S
Molecular Weight290.26 g/mol
Exact Mass290.01
IUPAC Name2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
SMILESO=C1CC(=O)N2N=C(c3cccc([N+](=O)[O-])c3)SC2=N1
InChIInChI=1S/C11H6N4O4S/c16-8-5-9(17)14-11(12-8)20-10(13-14)6-2-1-3-7(4-6)15(18)19/h1-4H,5H2
InChIKeyCTLPCLPKMCAAPY-UHFFFAOYSA-N
XLogP1.12
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The IUPAC name of 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione (CID 871226) is 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione.
What is the SMILES notation for 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The canonical SMILES for 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione is O=C1CC(=O)N2N=C(c3cccc([N+](=O)[O-])c3)SC2=N1.
What is the InChIKey of 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The InChIKey is CTLPCLPKMCAAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O4S/c16-8-5-9(17)14-11(12-8)20-10(13-14)6-2-1-3-7(4-6)15(18)19/h1-4H,5H2.
What are the key properties of 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione has a molecular weight of 290.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione is sourced from PubChem (CID 871226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).