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

C13H15NO2S2 — CID 71381702

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCSc1nc2ccccc2s1
InChIInChI=1S/C13H15NO2S2/c1-9(2)12(15)16-7-8-17-13-14-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3
InChIKeyHSKKEICZEZGVRB-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.59
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate (PubChem CID 71381702) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
PubChem CID71381702
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCSc1nc2ccccc2s1
InChIInChI=1S/C13H15NO2S2/c1-9(2)12(15)16-7-8-17-13-14-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3
InChIKeyHSKKEICZEZGVRB-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
1-[4-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
CID 91330653

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate (CID 71381702) is 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate is CC(C)C(=O)OCCSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate?
The InChIKey is HSKKEICZEZGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-9(2)12(15)16-7-8-17-13-14-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate?
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate has a molecular weight of 281.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate is sourced from PubChem (CID 71381702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).