2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid

C16H21NO3S — CID 82189978

IUPAC2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid
SMILESCCC(Oc1ccc2nc(CC(C)(C)C)sc2c1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-5-12(15(18)19)20-10-6-7-11-13(8-10)21-14(17-11)9-16(2,3)4/h6-8,12H,5,9H2,1-4H3,(H,18,19)
InChIKeyLMSLHFKSEAUXQW-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.13
Rot. Bonds5

About 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid

2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid (PubChem CID 82189978) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid
PubChem CID82189978
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid
SMILESCCC(Oc1ccc2nc(CC(C)(C)C)sc2c1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-5-12(15(18)19)20-10-6-7-11-13(8-10)21-14(17-11)9-16(2,3)4/h6-8,12H,5,9H2,1-4H3,(H,18,19)
InChIKeyLMSLHFKSEAUXQW-UHFFFAOYSA-N
XLogP4.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-6-yloxy)butanoic acid
CID 82189783
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189959
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]-2-methylpropanoic acid
CID 82189961
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
CID 139204486
2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
CID 117098396
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid
CID 79148014
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid
CID 120511784

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid?
The IUPAC name of 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid (CID 82189978) is 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid.
What is the SMILES notation for 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid?
The canonical SMILES for 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid is CCC(Oc1ccc2nc(CC(C)(C)C)sc2c1)C(=O)O.
What is the InChIKey of 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid?
The InChIKey is LMSLHFKSEAUXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-5-12(15(18)19)20-10-6-7-11-13(8-10)21-14(17-11)9-16(2,3)4/h6-8,12H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid?
2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid has a molecular weight of 307.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid is sourced from PubChem (CID 82189978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).