diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate

C20H25NO6S — CID 67555928

IUPACdiethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC1OC(C)O1)c1ccc2sc(C)nc2c1
InChIInChI=1S/C20H25NO6S/c1-5-24-19(22)18(20(23)25-6-2)14(10-17-26-12(4)27-17)13-7-8-16-15(9-13)21-11(3)28-16/h7-9,12,14,17-18H,5-6,10H2,1-4H3
InChIKeyBSQHKELHIWMWQJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.54
Rot. Bonds8

About diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate

diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate (PubChem CID 67555928) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate
PubChem CID67555928
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Namediethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC1OC(C)O1)c1ccc2sc(C)nc2c1
InChIInChI=1S/C20H25NO6S/c1-5-24-19(22)18(20(23)25-6-2)14(10-17-26-12(4)27-17)13-7-8-16-15(9-13)21-11(3)28-16/h7-9,12,14,17-18H,5-6,10H2,1-4H3
InChIKeyBSQHKELHIWMWQJ-UHFFFAOYSA-N
XLogP3.54
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate (CID 67555928) is diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(CC1OC(C)O1)c1ccc2sc(C)nc2c1.
What is the InChIKey of diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate?
The InChIKey is BSQHKELHIWMWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-5-24-19(22)18(20(23)25-6-2)14(10-17-26-12(4)27-17)13-7-8-16-15(9-13)21-11(3)28-16/h7-9,12,14,17-18H,5-6,10H2,1-4H3.
What are the key properties of diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate?
diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate has a molecular weight of 407.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-methyl-1,3-benzothiazol-5-yl)-2-(4-methyl-1,3-dioxetan-2-yl)ethyl]propanedioate is sourced from PubChem (CID 67555928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).