ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate

C13H13NO3S — CID 11184617

IUPACethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2sc(C)nc2c1
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)7-11(15)9-4-5-12-10(6-9)14-8(2)18-12/h4-6H,3,7H2,1-2H3
InChIKeyUQTMKWGQRLDEEO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate

ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate (PubChem CID 11184617) 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-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate
PubChem CID11184617
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2sc(C)nc2c1
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)7-11(15)9-4-5-12-10(6-9)14-8(2)18-12/h4-6H,3,7H2,1-2H3
InChIKeyUQTMKWGQRLDEEO-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate (CID 11184617) is ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc2sc(C)nc2c1.
What is the InChIKey of ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate?
The InChIKey is UQTMKWGQRLDEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-17-13(16)7-11(15)9-4-5-12-10(6-9)14-8(2)18-12/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-3-oxopropanoate?
ethyl 3-(2-methyl-1,3-benzothiazol-5-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-5-yl)-3-oxopropanoate is sourced from PubChem (CID 11184617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).