2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid

C14H17NO3S — CID 82189959

IUPAC2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
SMILESCCCCc1nc2ccc(OC(C)C(=O)O)cc2s1
InChIInChI=1S/C14H17NO3S/c1-3-4-5-13-15-11-7-6-10(8-12(11)19-13)18-9(2)14(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyUSCKFXMQDFUAMW-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.49
Rot. Bonds6

About 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid

2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid (PubChem CID 82189959) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
PubChem CID82189959
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
SMILESCCCCc1nc2ccc(OC(C)C(=O)O)cc2s1
InChIInChI=1S/C14H17NO3S/c1-3-4-5-13-15-11-7-6-10(8-12(11)19-13)18-9(2)14(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyUSCKFXMQDFUAMW-UHFFFAOYSA-N
XLogP3.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]-2-methylpropanoic acid
CID 82189961
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
1-[(2-propyl-1,3-benzothiazol-6-yl)oxy]propan-2-ol
CID 82189904
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid
CID 120511784
2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid
CID 82189978
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498
2-butyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole
CID 82189969
2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
CID 58729688
2-butyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55684953
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid?
The IUPAC name of 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid (CID 82189959) is 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid is CCCCc1nc2ccc(OC(C)C(=O)O)cc2s1.
What is the InChIKey of 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid?
The InChIKey is USCKFXMQDFUAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-4-5-13-15-11-7-6-10(8-12(11)19-13)18-9(2)14(16)17/h6-9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid?
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid is sourced from PubChem (CID 82189959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).