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

C21H20N2O5S — CID 4595161

IUPACethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2O5S/c1-3-26-19(24)12-23-15-6-4-13(2)10-18(15)29-21(23)22-20(25)14-5-7-16-17(11-14)28-9-8-27-16/h4-7,10-11H,3,8-9,12H2,1-2H3/b22-21-
InChIKeyDFINHZABUAWDIU-DQRAZIAOSA-N
MW412.47 g/mol
LogP3.09
Rot. Bonds4

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

ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4595161) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4595161
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2O5S/c1-3-26-19(24)12-23-15-6-4-13(2)10-18(15)29-21(23)22-20(25)14-5-7-16-17(11-14)28-9-8-27-16/h4-7,10-11H,3,8-9,12H2,1-2H3/b22-21-
InChIKeyDFINHZABUAWDIU-DQRAZIAOSA-N
XLogP3.09
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204218
ethyl 2-[2-(4-benzoylbenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 5206400
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-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
ethyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508737
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2104771
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508620
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 4595161) is ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(C)ccc21.
What is the InChIKey of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DFINHZABUAWDIU-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-26-19(24)12-23-15-6-4-13(2)10-18(15)29-21(23)22-20(25)14-5-7-16-17(11-14)28-9-8-27-16/h4-7,10-11H,3,8-9,12H2,1-2H3/b22-21-.
What are the key properties of ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 412.47 g/mol, XLogP of 3.09, 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)-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4595161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).