ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate

C13H15NO3S — CID 86220358

IUPACethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate
SMILESCCOC(=O)CCCn1c(=O)sc2ccccc21
InChIInChI=1S/C13H15NO3S/c1-2-17-12(15)8-5-9-14-10-6-3-4-7-11(10)18-13(14)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyDEIXWKISTMZCJC-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.41
Rot. Bonds5

About ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate

ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate (PubChem CID 86220358) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate
PubChem CID86220358
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nameethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate
SMILESCCOC(=O)CCCn1c(=O)sc2ccccc21
InChIInChI=1S/C13H15NO3S/c1-2-17-12(15)8-5-9-14-10-6-3-4-7-11(10)18-13(14)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyDEIXWKISTMZCJC-UHFFFAOYSA-N
XLogP2.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 648103
Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid
CID 651861
(2-Oxo-benzothiazol-3-yl)-acetic acid methyl ester
CID 648596
3-Benzothiazolinecarboxylic acid, ethyl ester
CID 35528
3-Octyl-2-oxobenzothiazole
CID 3766804
[3-Butyl-3H-benzothiazol-(2Z)-ylidene]-acetic acid
CID 44339862
3-Benzothiazolinecarboxylic acid, 2-methoxy-, ethyl ester
CID 207824
N,N-dibutyl-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide
CID 3302615
3-(2-Oxo-benzothiazol-3-YL)-propionic acid butyl ester
CID 3572295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate?
The IUPAC name of ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate (CID 86220358) is ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate?
The canonical SMILES for ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate is CCOC(=O)CCCn1c(=O)sc2ccccc21.
What is the InChIKey of ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate?
The InChIKey is DEIXWKISTMZCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-2-17-12(15)8-5-9-14-10-6-3-4-7-11(10)18-13(14)16/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate?
ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate has a molecular weight of 265.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxo-1,3-benzothiazol-3-yl)butanoate is sourced from PubChem (CID 86220358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).