diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate

C18H15N3O5S — CID 11825182

IUPACdiethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc2sc3ccccc3n2c(=O)c1C#N
InChIInChI=1S/C18H15N3O5S/c1-3-25-16(23)13(17(24)26-4-2)14-10(9-19)15(22)21-11-7-5-6-8-12(11)27-18(21)20-14/h5-8,13H,3-4H2,1-2H3
InChIKeyLZHDJRKNWJXEFF-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.99
Rot. Bonds5

About diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate

diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate (PubChem CID 11825182) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate
PubChem CID11825182
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Namediethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc2sc3ccccc3n2c(=O)c1C#N
InChIInChI=1S/C18H15N3O5S/c1-3-25-16(23)13(17(24)26-4-2)14-10(9-19)15(22)21-11-7-5-6-8-12(11)27-18(21)20-14/h5-8,13H,3-4H2,1-2H3
InChIKeyLZHDJRKNWJXEFF-UHFFFAOYSA-N
XLogP1.99
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate (CID 11825182) is diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc2sc3ccccc3n2c(=O)c1C#N.
What is the InChIKey of diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate?
The InChIKey is LZHDJRKNWJXEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-3-25-16(23)13(17(24)26-4-2)14-10(9-19)15(22)21-11-7-5-6-8-12(11)27-18(21)20-14/h5-8,13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate?
diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate has a molecular weight of 385.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate is sourced from PubChem (CID 11825182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).