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

C17H13N3O4S — CID 10991875

IUPACethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1nc2sc3ccccc3n2c(=O)c1C#N
InChIInChI=1S/C17H13N3O4S/c1-3-24-16(23)13(9(2)21)14-10(8-18)15(22)20-11-6-4-5-7-12(11)25-17(20)19-14/h4-7,13H,3H2,1-2H3
InChIKeyLDNNCBXBHNTXPH-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.02
Rot. Bonds4

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

ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate (PubChem CID 10991875) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate
PubChem CID10991875
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Nameethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1nc2sc3ccccc3n2c(=O)c1C#N
InChIInChI=1S/C17H13N3O4S/c1-3-24-16(23)13(9(2)21)14-10(8-18)15(22)20-11-6-4-5-7-12(11)25-17(20)19-14/h4-7,13H,3H2,1-2H3
InChIKeyLDNNCBXBHNTXPH-UHFFFAOYSA-N
XLogP2.02
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl 4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 695623
Ethyl 2-hydroxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 135491546
Ethyl 2-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate
CID 178342568
Ethyl 2-(7,8-dichloro-3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate
CID 54613402
Ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 11140758
Ethyl 2-methylsulfanyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 53832300
Ethyl 2-cyano-2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)acetate
CID 10860692
2-(2,4-Dioxopentan-3-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
CID 11099413
Diethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)propanedioate
CID 11825182
Butyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 85641779
Propan-2-yl 4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 101626138
Ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate
CID 110273828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate (CID 10991875) is ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1nc2sc3ccccc3n2c(=O)c1C#N.
What is the InChIKey of ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate?
The InChIKey is LDNNCBXBHNTXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-3-24-16(23)13(9(2)21)14-10(8-18)15(22)20-11-6-4-5-7-12(11)25-17(20)19-14/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate?
ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate has a molecular weight of 355.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 10991875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).