ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate

C13H13NO3S — CID 11425532

IUPACethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)7-11(15)9-4-5-10-12(6-9)18-8(2)14-10/h4-6H,3,7H2,1-2H3
InChIKeyZUEXPLRQGBTNMS-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate

ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate (PubChem CID 11425532) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
PubChem CID11425532
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)7-11(15)9-4-5-10-12(6-9)18-8(2)14-10/h4-6H,3,7H2,1-2H3
InChIKeyZUEXPLRQGBTNMS-UHFFFAOYSA-N
XLogP2.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 155749287
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68765772
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 5210335
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
CID 6332799
CID 6332799
(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid
CID 126451493
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate
CID 90111534
2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
CID 145100847

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate (CID 11425532) is ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc2nc(C)sc2c1.
What is the InChIKey of ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate?
The InChIKey is ZUEXPLRQGBTNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-17-13(16)7-11(15)9-4-5-10-12(6-9)18-8(2)14-10/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate?
ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate has a molecular weight of 263.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate is sourced from PubChem (CID 11425532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).