ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate

C15H15N3O4S — CID 10314762

IUPACethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate
SMILESCCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1CC
InChIInChI=1S/C15H15N3O4S/c1-3-18-15(10-17,12(9-16)14(19)22-4-2)11-7-5-6-8-13(11)23(18,20)21/h5-8,12H,3-4H2,1-2H3
InChIKeyUSDLPQLKPMYLIO-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.13
Rot. Bonds4

About ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate

ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate (PubChem CID 10314762) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate
PubChem CID10314762
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Nameethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate
SMILESCCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1CC
InChIInChI=1S/C15H15N3O4S/c1-3-18-15(10-17,12(9-16)14(19)22-4-2)11-7-5-6-8-13(11)23(18,20)21/h5-8,12H,3-4H2,1-2H3
InChIKeyUSDLPQLKPMYLIO-UHFFFAOYSA-N
XLogP1.13
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate with MolForge

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Related Compounds

ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate
CID 11740184
ethyl 2-cyano-2-[3-cyano-2-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-yl]acetate
CID 10412096
2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid
CID 10042089
ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
CID 58626985
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate
CID 11560033
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
ethyl (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate
CID 134954690
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate
CID 12830569

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate (CID 10314762) is ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate is CCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1CC.
What is the InChIKey of ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate?
The InChIKey is USDLPQLKPMYLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-3-18-15(10-17,12(9-16)14(19)22-4-2)11-7-5-6-8-13(11)23(18,20)21/h5-8,12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate?
ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate has a molecular weight of 333.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 10314762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).