ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

C23H24N2O6S — CID 4088237

IUPACethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H24N2O6S/c1-3-28-12-11-25-16-10-9-15(22(27)29-4-2)13-20(16)32-23(25)24-21(26)19-14-30-17-7-5-6-8-18(17)31-19/h5-10,13,19H,3-4,11-12,14H2,1-2H3/b24-23-
InChIKeyHBLWEPJYUKZQES-VHXPQNKSSA-N
MW456.52 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4088237) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID4088237
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H24N2O6S/c1-3-28-12-11-25-16-10-9-15(22(27)29-4-2)13-20(16)32-23(25)24-21(26)19-14-30-17-7-5-6-8-18(17)31-19/h5-10,13,19H,3-4,11-12,14H2,1-2H3/b24-23-
InChIKeyHBLWEPJYUKZQES-VHXPQNKSSA-N
XLogP3.18
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
(3R)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8612575
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43984671
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
ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3275298
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 5187239
ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43937301
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975
(3R)-N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7153163
ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924219
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 4088237) is ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is HBLWEPJYUKZQES-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-3-28-12-11-25-16-10-9-15(22(27)29-4-2)13-20(16)32-23(25)24-21(26)19-14-30-17-7-5-6-8-18(17)31-19/h5-10,13,19H,3-4,11-12,14H2,1-2H3/b24-23-.
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4088237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).