2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid

C14H17NO3S — CID 82190180

IUPAC2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
SMILESCC(C)c1nc2c(OC(C)(C)C(=O)O)cccc2s1
InChIInChI=1S/C14H17NO3S/c1-8(2)12-15-11-9(6-5-7-10(11)19-12)18-14(3,4)13(16)17/h5-8H,1-4H3,(H,16,17)
InChIKeyKBIWEUPJLFCUJJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.66
Rot. Bonds4

About 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid

2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid (PubChem CID 82190180) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
PubChem CID82190180
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
SMILESCC(C)c1nc2c(OC(C)(C)C(=O)O)cccc2s1
InChIInChI=1S/C14H17NO3S/c1-8(2)12-15-11-9(6-5-7-10(11)19-12)18-14(3,4)13(16)17/h5-8H,1-4H3,(H,16,17)
InChIKeyKBIWEUPJLFCUJJ-UHFFFAOYSA-N
XLogP3.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-4-ethoxy-1,3-benzothiazole
CID 2049863
4-Acetoxy-2-(4-methylphenyl)benzothiazole
CID 129748
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)thio]-2-methylpropanoic Acid
CID 44479184
2-[[2-[[4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,3-benzothiazol-4-yl]oxy]acetic acid
CID 60033663
2-[[2-[2-[4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzothiazol-4-yl]oxy]acetic acid
CID 60033723
2-Methyl-2-[[2-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzothiazol-4-yl]oxy]propanoic acid
CID 60033742
2-(Fluoromethyl)-4-methoxy-1,3-benzothiazole
CID 89060222
[2-(1,1,2,2,2-Pentafluoroethyl)-1,3-benzothiazol-4-yl] hydrogen carbonate
CID 90001538
1,1,1-Trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one
CID 91418840
(Z)-3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol
CID 136064724
3,3,3-Trifluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)prop-1-en-2-ol
CID 136064742
3,3-Difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol
CID 136594979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid (CID 82190180) is 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid is CC(C)c1nc2c(OC(C)(C)C(=O)O)cccc2s1.
What is the InChIKey of 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid?
The InChIKey is KBIWEUPJLFCUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-8(2)12-15-11-9(6-5-7-10(11)19-12)18-14(3,4)13(16)17/h5-8H,1-4H3,(H,16,17).
What are the key properties of 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid?
2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid is sourced from PubChem (CID 82190180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).