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

C11H11NO3S — CID 13285733

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
SMILESO=C(O)COCCc1nc2ccccc2s1
InChIInChI=1S/C11H11NO3S/c13-11(14)7-15-6-5-10-12-8-3-1-2-4-9(8)16-10/h1-4H,5-7H2,(H,13,14)
InChIKeyVJZKYIWSWZMPJZ-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.94
Rot. Bonds5

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

2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid (PubChem CID 13285733) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
PubChem CID13285733
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
SMILESO=C(O)COCCc1nc2ccccc2s1
InChIInChI=1S/C11H11NO3S/c13-11(14)7-15-6-5-10-12-8-3-1-2-4-9(8)16-10/h1-4H,5-7H2,(H,13,14)
InChIKeyVJZKYIWSWZMPJZ-UHFFFAOYSA-N
XLogP1.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
2-(1,3-benzothiazol-2-yl)ethyl cyclohexanecarboxylate
CID 78823092
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115699694
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
3-(1,3-benzothiazol-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 60654358
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid (CID 13285733) is 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid is O=C(O)COCCc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid?
The InChIKey is VJZKYIWSWZMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-11(14)7-15-6-5-10-12-8-3-1-2-4-9(8)16-10/h1-4H,5-7H2,(H,13,14).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid?
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid has a molecular weight of 237.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid is sourced from PubChem (CID 13285733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).