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

C18H21N3O4S — CID 11740184

IUPACethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate
SMILESCCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1C(CC)CC
InChIInChI=1S/C18H21N3O4S/c1-4-13(5-2)21-18(12-20,15(11-19)17(22)25-6-3)14-9-7-8-10-16(14)26(21,23)24/h7-10,13,15H,4-6H2,1-3H3
InChIKeyGVFGIPAMPSLOLW-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.30
Rot. Bonds6

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

ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate (PubChem CID 11740184) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate
PubChem CID11740184
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate
SMILESCCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1C(CC)CC
InChIInChI=1S/C18H21N3O4S/c1-4-13(5-2)21-18(12-20,15(11-19)17(22)25-6-3)14-9-7-8-10-16(14)26(21,23)24/h7-10,13,15H,4-6H2,1-3H3
InChIKeyGVFGIPAMPSLOLW-UHFFFAOYSA-N
XLogP2.30
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-cyano-2-(3-cyano-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-yl)acetate
CID 10314762
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 (3R)-2-benzoyl-1,1-dioxo-3-(2-phenylethyl)-1,2-benzothiazole-3-carboxylate
CID 134954690
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 (9bS)-5,5-dioxo-9b-phenyl-3H-pyrrolo[1,2-b][1,2]benzothiazole-1-carboxylate
CID 139182296
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate (CID 11740184) is ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate is CCOC(=O)C(C#N)C1(C#N)c2ccccc2S(=O)(=O)N1C(CC)CC.
What is the InChIKey of ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate?
The InChIKey is GVFGIPAMPSLOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-13(5-2)21-18(12-20,15(11-19)17(22)25-6-3)14-9-7-8-10-16(14)26(21,23)24/h7-10,13,15H,4-6H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate?
ethyl 2-cyano-2-(3-cyano-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate has a molecular weight of 375.45 g/mol, XLogP of 2.30, 6 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-1,1-dioxo-2-pentan-3-yl-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 11740184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).