2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid

C14H17NO2S — CID 117413383

IUPAC2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2sc(C(C)(C)C)nc12
InChIInChI=1S/C14H17NO2S/c1-8(12(16)17)9-6-5-7-10-11(9)15-13(18-10)14(2,3)4/h5-8H,1-4H3,(H,16,17)
InChIKeyGSBFLAFUQZCXED-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.78
Rot. Bonds2

About 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid

2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid (PubChem CID 117413383) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid
PubChem CID117413383
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2sc(C(C)(C)C)nc12
InChIInChI=1S/C14H17NO2S/c1-8(12(16)17)9-6-5-7-10-11(9)15-13(18-10)14(2,3)4/h5-8H,1-4H3,(H,16,17)
InChIKeyGSBFLAFUQZCXED-UHFFFAOYSA-N
XLogP3.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-ditert-butyl-1,3-benzothiazole
CID 150117691
S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine
CID 54163546
2-(4-methyl-1,3-benzothiazol-2-yl)propan-2-ol
CID 83384612
N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine
CID 117345456
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117487124
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
2-(2-ethylindazol-7-yl)propanoic acid
CID 84724302
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde
CID 84620576
2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid
CID 117373678

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid?
The IUPAC name of 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid (CID 117413383) is 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid?
The canonical SMILES for 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid is CC(C(=O)O)c1cccc2sc(C(C)(C)C)nc12.
What is the InChIKey of 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid?
The InChIKey is GSBFLAFUQZCXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-8(12(16)17)9-6-5-7-10-11(9)15-13(18-10)14(2,3)4/h5-8H,1-4H3,(H,16,17).
What are the key properties of 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid?
2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid has a molecular weight of 263.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid is sourced from PubChem (CID 117413383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).