2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid

C11H11NO2S2 — CID 11630232

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H11NO2S2/c1-11(2,9(13)14)16-10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,13,14)
InChIKeyUJJLJCLPPPXHPT-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.25
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid

2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid (PubChem CID 11630232) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid
PubChem CID11630232
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H11NO2S2/c1-11(2,9(13)14)16-10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,13,14)
InChIKeyUJJLJCLPPPXHPT-UHFFFAOYSA-N
XLogP3.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid (CID 11630232) is 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid is CC(C)(Sc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid?
The InChIKey is UJJLJCLPPPXHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-11(2,9(13)14)16-10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid has a molecular weight of 253.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 11630232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).