ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate

C16H10N4O3S — CID 10860692

IUPACethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc2sc3ccccc3n2c(=O)c1C#N
InChIInChI=1S/C16H10N4O3S/c1-2-23-15(22)10(8-18)13-9(7-17)14(21)20-11-5-3-4-6-12(11)24-16(20)19-13/h3-6,10H,2H2,1H3
InChIKeyJRWOAMZIMHRECU-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.95
Rot. Bonds3

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

ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate (PubChem CID 10860692) has the molecular formula C16H10N4O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate
PubChem CID10860692
Molecular FormulaC16H10N4O3S
Molecular Weight338.35 g/mol
Exact Mass338.05
IUPAC Nameethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc2sc3ccccc3n2c(=O)c1C#N
InChIInChI=1S/C16H10N4O3S/c1-2-23-15(22)10(8-18)13-9(7-17)14(21)20-11-5-3-4-6-12(11)24-16(20)19-13/h3-6,10H,2H2,1H3
InChIKeyJRWOAMZIMHRECU-UHFFFAOYSA-N
XLogP1.95
TPSA108.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate (CID 10860692) is ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate is CCOC(=O)C(C#N)c1nc2sc3ccccc3n2c(=O)c1C#N.
What is the InChIKey of ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate?
The InChIKey is JRWOAMZIMHRECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3S/c1-2-23-15(22)10(8-18)13-9(7-17)14(21)20-11-5-3-4-6-12(11)24-16(20)19-13/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate?
ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate has a molecular weight of 338.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate is sourced from PubChem (CID 10860692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).