ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate

C16H21NO3S — CID 177166236

IUPACethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc2sc(C)nc2c1
InChIInChI=1S/C16H21NO3S/c1-3-19-16(18)7-5-4-6-10-20-13-8-9-15-14(11-13)17-12(2)21-15/h8-9,11H,3-7,10H2,1-2H3
InChIKeySICNTSIQAKHOGU-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.11
Rot. Bonds8

About ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate

ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate (PubChem CID 177166236) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate
PubChem CID177166236
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Nameethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc2sc(C)nc2c1
InChIInChI=1S/C16H21NO3S/c1-3-19-16(18)7-5-4-6-10-20-13-8-9-15-14(11-13)17-12(2)21-15/h8-9,11H,3-7,10H2,1-2H3
InChIKeySICNTSIQAKHOGU-UHFFFAOYSA-N
XLogP4.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.11
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

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CID 79794520
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ethyl 6-[[6-(aminomethyl)-3-pyridinyl]oxy]hexanoate
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ethyl 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoate
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ethyl 5-[(2-oxo-1,3-dihydropyrrolo[2,3-b]quinolin-6-yl)oxy]pentanoate
CID 19975660
1-[2-hydroxy-5-[(2-methyl-1,3-benzothiazol-5-yl)oxy]pentyl]imidazole-4-carboxamide
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ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
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CID 19921943

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate?
The IUPAC name of ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate (CID 177166236) is ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate.
What is the SMILES notation for ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate?
The canonical SMILES for ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate is CCOC(=O)CCCCCOc1ccc2sc(C)nc2c1.
What is the InChIKey of ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate?
The InChIKey is SICNTSIQAKHOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-19-16(18)7-5-4-6-10-20-13-8-9-15-14(11-13)17-12(2)21-15/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate?
ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate has a molecular weight of 307.42 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate is sourced from PubChem (CID 177166236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).