2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid

C15H11ClN2O2S2 — CID 20566285

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid
SMILESCC(Sc1nc2cc(Cl)ccc2s1)(C(=O)O)c1ccccn1
InChIInChI=1S/C15H11ClN2O2S2/c1-15(13(19)20,12-4-2-3-7-17-12)22-14-18-10-8-9(16)5-6-11(10)21-14/h2-8H,1H3,(H,19,20)
InChIKeyOECJUECIXHQSTJ-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.44
Rot. Bonds4

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid (PubChem CID 20566285) has the molecular formula C15H11ClN2O2S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid
PubChem CID20566285
Molecular FormulaC15H11ClN2O2S2
Molecular Weight350.85 g/mol
Exact Mass350.00
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid
SMILESCC(Sc1nc2cc(Cl)ccc2s1)(C(=O)O)c1ccccn1
InChIInChI=1S/C15H11ClN2O2S2/c1-15(13(19)20,12-4-2-3-7-17-12)22-14-18-10-8-9(16)5-6-11(10)21-14/h2-8H,1H3,(H,19,20)
InChIKeyOECJUECIXHQSTJ-UHFFFAOYSA-N
XLogP4.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid (CID 20566285) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid is CC(Sc1nc2cc(Cl)ccc2s1)(C(=O)O)c1ccccn1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid?
The InChIKey is OECJUECIXHQSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S2/c1-15(13(19)20,12-4-2-3-7-17-12)22-14-18-10-8-9(16)5-6-11(10)21-14/h2-8H,1H3,(H,19,20).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid has a molecular weight of 350.85 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 20566285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).