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

C13H13NO4S — CID 22059303

IUPACethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C13H13NO4S/c1-3-18-12(16)7-10(15)13-14-9-5-4-8(17-2)6-11(9)19-13/h4-6H,3,7H2,1-2H3
InChIKeyIKBANUAXYZZHNQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.44
Rot. Bonds5

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

ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate (PubChem CID 22059303) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
PubChem CID22059303
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Nameethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nc2ccc(OC)cc2s1
InChIInChI=1S/C13H13NO4S/c1-3-18-12(16)7-10(15)13-14-9-5-4-8(17-2)6-11(9)19-13/h4-6H,3,7H2,1-2H3
InChIKeyIKBANUAXYZZHNQ-UHFFFAOYSA-N
XLogP2.44
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate
CID 171898169
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
CID 23680135
ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
CID 11425532
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717
ethyl 6-hydroxy-1,3-benzothiazole-2-carboxylate
CID 15498366
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate (CID 22059303) is ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1nc2ccc(OC)cc2s1.
What is the InChIKey of ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate?
The InChIKey is IKBANUAXYZZHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-3-18-12(16)7-10(15)13-14-9-5-4-8(17-2)6-11(9)19-13/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate?
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate has a molecular weight of 279.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 22059303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).