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

C14H17NO2S2 — CID 59245507

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCSc1nc2ccccc2s1
InChIInChI=1S/C14H17NO2S2/c1-3-10(2)13(16)17-8-9-18-14-15-11-6-4-5-7-12(11)19-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZAFFPDSSQXLBNW-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.98
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate (PubChem CID 59245507) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
PubChem CID59245507
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCSc1nc2ccccc2s1
InChIInChI=1S/C14H17NO2S2/c1-3-10(2)13(16)17-8-9-18-14-15-11-6-4-5-7-12(11)19-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZAFFPDSSQXLBNW-UHFFFAOYSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.98
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-methylpropanoate
CID 71381702
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
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
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate (CID 59245507) is 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate?
The InChIKey is ZAFFPDSSQXLBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-3-10(2)13(16)17-8-9-18-14-15-11-6-4-5-7-12(11)19-14/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate?
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate has a molecular weight of 295.43 g/mol, XLogP of 3.98, 6 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-methylbutanoate is sourced from PubChem (CID 59245507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).