3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid

C14H17NO2S — CID 117413315

IUPAC3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
SMILESCC(C)(C)c1nc2ccc(CCC(=O)O)cc2s1
InChIInChI=1S/C14H17NO2S/c1-14(2,3)13-15-10-6-4-9(5-7-12(16)17)8-11(10)18-13/h4,6,8H,5,7H2,1-3H3,(H,16,17)
InChIKeyXABGEMHTTQWOBT-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.61
Rot. Bonds3

About 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid

3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid (PubChem CID 117413315) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
PubChem CID117413315
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
SMILESCC(C)(C)c1nc2ccc(CCC(=O)O)cc2s1
InChIInChI=1S/C14H17NO2S/c1-14(2,3)13-15-10-6-4-9(5-7-12(16)17)8-11(10)18-13/h4,6,8H,5,7H2,1-3H3,(H,16,17)
InChIKeyXABGEMHTTQWOBT-UHFFFAOYSA-N
XLogP3.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid
CID 82548532
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid
CID 82295246
2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid
CID 117467701
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
CID 117371683
2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
CID 119773991
2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide;hydrochloride
CID 119317982
1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanol
CID 84698997
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126645092
4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
CID 116999762

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid?
The IUPAC name of 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid (CID 117413315) is 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid?
The canonical SMILES for 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid is CC(C)(C)c1nc2ccc(CCC(=O)O)cc2s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid?
The InChIKey is XABGEMHTTQWOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-14(2,3)13-15-10-6-4-9(5-7-12(16)17)8-11(10)18-13/h4,6,8H,5,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid?
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid has a molecular weight of 263.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid is sourced from PubChem (CID 117413315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).