ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C23H22N2O7S — CID 43979193

IUPACethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C23H22N2O7S/c1-2-28-21(26)7-8-25-14-11-17-18(30-10-9-29-17)12-20(14)33-23(25)24-22(27)19-13-31-15-5-3-4-6-16(15)32-19/h3-6,11-12,19H,2,7-10,13H2,1H3/b24-23-
InChIKeyPJNBXPZZKJBLCI-VHXPQNKSSA-N
MW470.50 g/mol
LogP2.69
Rot. Bonds5

About ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 43979193) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
PubChem CID43979193
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Nameethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C23H22N2O7S/c1-2-28-21(26)7-8-25-14-11-17-18(30-10-9-29-17)12-20(14)33-23(25)24-22(27)19-13-31-15-5-3-4-6-16(15)32-19/h3-6,11-12,19H,2,7-10,13H2,1H3/b24-23-
InChIKeyPJNBXPZZKJBLCI-VHXPQNKSSA-N
XLogP2.69
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate with MolForge

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Related Compounds

ethyl 3-[2-(2,2-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136331
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136228
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 5187239
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4088237
(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8612575
ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136395
ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136199
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43984671
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978703
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978704
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990
ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979228

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 43979193) is ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The InChIKey is PJNBXPZZKJBLCI-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-2-28-21(26)7-8-25-14-11-17-18(30-10-9-29-17)12-20(14)33-23(25)24-22(27)19-13-31-15-5-3-4-6-16(15)32-19/h3-6,11-12,19H,2,7-10,13H2,1H3/b24-23-.
What are the key properties of ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 470.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43979193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).