ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C22H22N2O5S — CID 41204218

IUPACethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H22N2O5S/c1-4-27-19(25)12-24-16-10-13(2)9-14(3)20(16)30-22(24)23-21(26)15-5-6-17-18(11-15)29-8-7-28-17/h5-6,9-11H,4,7-8,12H2,1-3H3/b23-22-
InChIKeyVGKCYPQYAYOMRL-FCQUAONHSA-N
MW426.49 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204218) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204218
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Nameethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H22N2O5S/c1-4-27-19(25)12-24-16-10-13(2)9-14(3)20(16)30-22(24)23-21(26)15-5-6-17-18(11-15)29-8-7-28-17/h5-6,9-11H,4,7-8,12H2,1-3H3/b23-22-
InChIKeyVGKCYPQYAYOMRL-FCQUAONHSA-N
XLogP3.40
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4595161
ethyl 2-[6-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007157
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-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204180
ethyl 2-[2-(4-phenylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40997422
ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16821966
ethyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508737
ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42524390
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340654
ethyl 2-(2-imino-5,7-dimethyl-1,3-benzothiazol-3-yl)acetate
CID 56724918
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41106837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41204218) is ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VGKCYPQYAYOMRL-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-27-19(25)12-24-16-10-13(2)9-14(3)20(16)30-22(24)23-21(26)15-5-6-17-18(11-15)29-8-7-28-17/h5-6,9-11H,4,7-8,12H2,1-3H3/b23-22-.
What are the key properties of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 426.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).