ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C19H20N2O7S — CID 4159640

IUPACethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C19H20N2O7S/c1-3-26-16(22)10-21-13-6-5-12(18(24)27-4-2)9-15(13)29-19(21)20-17(23)14-11-25-7-8-28-14/h5-6,9,11H,3-4,7-8,10H2,1-2H3/b20-19-
InChIKeyGPMLBKFHALBCQB-VXPUYCOJSA-N
MW420.44 g/mol
LogP1.76
Rot. Bonds6

About ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4159640) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID4159640
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Nameethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C19H20N2O7S/c1-3-26-16(22)10-21-13-6-5-12(18(24)27-4-2)9-15(13)29-19(21)20-17(23)14-11-25-7-8-28-14/h5-6,9,11H,3-4,7-8,10H2,1-2H3/b20-19-
InChIKeyGPMLBKFHALBCQB-VXPUYCOJSA-N
XLogP1.76
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

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CID 2104943
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CID 2152612
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CID 3426440
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 4159640) is ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is GPMLBKFHALBCQB-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-3-26-16(22)10-21-13-6-5-12(18(24)27-4-2)9-15(13)29-19(21)20-17(23)14-11-25-7-8-28-14/h5-6,9,11H,3-4,7-8,10H2,1-2H3/b20-19-.
What are the key properties of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4159640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).