2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid

C12H13NO3S — CID 39105314

IUPAC2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCOCCc1nc2ccc(CC(=O)O)cc2s1
InChIInChI=1S/C12H13NO3S/c1-16-5-4-11-13-9-3-2-8(7-12(14)15)6-10(9)17-11/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeySFWFFTZRGKTMMV-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.11
Rot. Bonds5

About 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid

2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 39105314) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
PubChem CID39105314
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCOCCc1nc2ccc(CC(=O)O)cc2s1
InChIInChI=1S/C12H13NO3S/c1-16-5-4-11-13-9-3-2-8(7-12(14)15)6-10(9)17-11/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeySFWFFTZRGKTMMV-UHFFFAOYSA-N
XLogP2.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
CID 39105403
2-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64663104
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
CID 13285733
2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 95497583
2-[2-(2-methoxyethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]acetic acid
CID 82069351
2-[2-(furan-2-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105332

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid (CID 39105314) is 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid is COCCc1nc2ccc(CC(=O)O)cc2s1.
What is the InChIKey of 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is SFWFFTZRGKTMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-16-5-4-11-13-9-3-2-8(7-12(14)15)6-10(9)17-11/h2-3,6H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid?
2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 251.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 39105314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).