3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid

C11H11NO3S — CID 2941514

IUPAC3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid
SMILESCOC(Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H11NO3S/c1-15-8(11(13)14)6-10-12-7-4-2-3-5-9(7)16-10/h2-5,8H,6H2,1H3,(H,13,14)
InChIKeyYMRYELDXMWHXIK-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.94
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid

3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid (PubChem CID 2941514) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid
PubChem CID2941514
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid
SMILESCOC(Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H11NO3S/c1-15-8(11(13)14)6-10-12-7-4-2-3-5-9(7)16-10/h2-5,8H,6H2,1H3,(H,13,14)
InChIKeyYMRYELDXMWHXIK-UHFFFAOYSA-N
XLogP1.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid (CID 2941514) is 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid is COC(Cc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid?
The InChIKey is YMRYELDXMWHXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-15-8(11(13)14)6-10-12-7-4-2-3-5-9(7)16-10/h2-5,8H,6H2,1H3,(H,13,14).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid?
3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid has a molecular weight of 237.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid is sourced from PubChem (CID 2941514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).