6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid

C13H8ClN3O2S — CID 29268767

IUPAC6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Nc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C13H8ClN3O2S/c14-8-5-7(12(18)19)6-15-11(8)17-13-16-9-3-1-2-4-10(9)20-13/h1-6H,(H,18,19)(H,15,16,17)
InChIKeyPDEFXDFJSORNAT-UHFFFAOYSA-N
MW305.75 g/mol
LogP3.79
Rot. Bonds3

About 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid

6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid (PubChem CID 29268767) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid
PubChem CID29268767
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Nc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C13H8ClN3O2S/c14-8-5-7(12(18)19)6-15-11(8)17-13-16-9-3-1-2-4-10(9)20-13/h1-6H,(H,18,19)(H,15,16,17)
InChIKeyPDEFXDFJSORNAT-UHFFFAOYSA-N
XLogP3.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid (CID 29268767) is 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid is O=C(O)c1cnc(Nc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid?
The InChIKey is PDEFXDFJSORNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c14-8-5-7(12(18)19)6-15-11(8)17-13-16-9-3-1-2-4-10(9)20-13/h1-6H,(H,18,19)(H,15,16,17).
What are the key properties of 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid?
6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid has a molecular weight of 305.75 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylamino)-5-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 29268767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).