ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate

C13H16N2O2S — CID 56724918

IUPACethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate
SMILES[H]/N=c1\sc2c(C)cc(C)cc2n1CC(=O)OCC
InChIInChI=1S/C13H16N2O2S/c1-4-17-11(16)7-15-10-6-8(2)5-9(3)12(10)18-13(15)14/h5-6,14H,4,7H2,1-3H3/b14-13-
InChIKeyRIGAKHRKJGBBAI-YPKPFQOOSA-N
MW264.35 g/mol
LogP2.36
Rot. Bonds3

About ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate

ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate (PubChem CID 56724918) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate
PubChem CID56724918
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate
SMILES[H]/N=c1\sc2c(C)cc(C)cc2n1CC(=O)OCC
InChIInChI=1S/C13H16N2O2S/c1-4-17-11(16)7-15-10-6-8(2)5-9(3)12(10)18-13(15)14/h5-6,14H,4,7H2,1-3H3/b14-13-
InChIKeyRIGAKHRKJGBBAI-YPKPFQOOSA-N
XLogP2.36
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-imine;hydrochloride
CID 123132871
3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
CID 86261725
ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate
CID 56724910
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204218
ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204296
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340654
ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525062
methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
CID 71778886
ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42524390
ethyl 2-[2-(4-benzylsulfanylbutanoylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42523578
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate (CID 56724918) is ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate is [H]/N=c1\sc2c(C)cc(C)cc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate?
The InChIKey is RIGAKHRKJGBBAI-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-17-11(16)7-15-10-6-8(2)5-9(3)12(10)18-13(15)14/h5-6,14H,4,7H2,1-3H3/b14-13-.
What are the key properties of ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate has a molecular weight of 264.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 56724918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).