ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C13H15NO2S2 — CID 60656316

IUPACethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CC)Sc1nc2ccccc2s1
InChIInChI=1S/C13H15NO2S2/c1-3-10(12(15)16-4-2)17-13-14-9-7-5-6-8-11(9)18-13/h5-8,10H,3-4H2,1-2H3
InChIKeyUAXAXFKNFPLQQD-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.73
Rot. Bonds5

About ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate

ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 60656316) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID60656316
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CC)Sc1nc2ccccc2s1
InChIInChI=1S/C13H15NO2S2/c1-3-10(12(15)16-4-2)17-13-14-9-7-5-6-8-11(9)18-13/h5-8,10H,3-4H2,1-2H3
InChIKeyUAXAXFKNFPLQQD-UHFFFAOYSA-N
XLogP3.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
CID 89263862
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 784165
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide
CID 129441301
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 60656316) is ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate is CCOC(=O)C(CC)Sc1nc2ccccc2s1.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is UAXAXFKNFPLQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-3-10(12(15)16-4-2)17-13-14-9-7-5-6-8-11(9)18-13/h5-8,10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 281.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 60656316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).