methyl 5-(1,3-benzothiazol-2-yl)pentanoate

C13H15NO2S — CID 18002644

IUPACmethyl 5-(1,3-benzothiazol-2-yl)pentanoate
SMILESCOC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C13H15NO2S/c1-16-13(15)9-5-4-8-12-14-10-6-2-3-7-11(10)17-12/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyDGJUIJHJDRLZAU-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.18
Rot. Bonds5

About methyl 5-(1,3-benzothiazol-2-yl)pentanoate

methyl 5-(1,3-benzothiazol-2-yl)pentanoate (PubChem CID 18002644) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is methyl 5-(1,3-benzothiazol-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzothiazol-2-yl)pentanoate
PubChem CID18002644
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Namemethyl 5-(1,3-benzothiazol-2-yl)pentanoate
SMILESCOC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C13H15NO2S/c1-16-13(15)9-5-4-8-12-14-10-6-2-3-7-11(10)17-12/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyDGJUIJHJDRLZAU-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
CID 88700050
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
CID 51256553
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
(5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 167865684

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The IUPAC name of methyl 5-(1,3-benzothiazol-2-yl)pentanoate (CID 18002644) is methyl 5-(1,3-benzothiazol-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The canonical SMILES for methyl 5-(1,3-benzothiazol-2-yl)pentanoate is COC(=O)CCCCc1nc2ccccc2s1.
What is the InChIKey of methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The InChIKey is DGJUIJHJDRLZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-16-13(15)9-5-4-8-12-14-10-6-2-3-7-11(10)17-12/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
methyl 5-(1,3-benzothiazol-2-yl)pentanoate has a molecular weight of 249.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzothiazol-2-yl)pentanoate is sourced from PubChem (CID 18002644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).