ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate

C13H9N3O5S — CID 10064526

IUPACethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)c1cnc2sc3ccc([N+](=O)[O-])cc3n2c1=O
InChIInChI=1S/C13H9N3O5S/c1-2-21-12(18)8-6-14-13-15(11(8)17)9-5-7(16(19)20)3-4-10(9)22-13/h3-6H,2H2,1H3
InChIKeyRYSIUMNTYMLXFE-UHFFFAOYSA-N
MW319.30 g/mol
LogP1.99
Rot. Bonds3

About ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate

ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 10064526) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID10064526
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC Nameethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)c1cnc2sc3ccc([N+](=O)[O-])cc3n2c1=O
InChIInChI=1S/C13H9N3O5S/c1-2-21-12(18)8-6-14-13-15(11(8)17)9-5-7(16(19)20)3-4-10(9)22-13/h3-6H,2H2,1H3
InChIKeyRYSIUMNTYMLXFE-UHFFFAOYSA-N
XLogP1.99
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (CID 10064526) is ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is CCOC(=O)c1cnc2sc3ccc([N+](=O)[O-])cc3n2c1=O.
What is the InChIKey of ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is RYSIUMNTYMLXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5S/c1-2-21-12(18)8-6-14-13-15(11(8)17)9-5-7(16(19)20)3-4-10(9)22-13/h3-6H,2H2,1H3.
What are the key properties of ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 319.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 10064526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).