6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid

C15H12N2O2S2 — CID 144559755

IUPAC6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESCc1cc(Sc2cccc(C(=O)O)n2)c2nc(C)sc2c1
InChIInChI=1S/C15H12N2O2S2/c1-8-6-11-14(16-9(2)20-11)12(7-8)21-13-5-3-4-10(17-13)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyJOWFYELAQFAXRN-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.16
Rot. Bonds3

About 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid

6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 144559755) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID144559755
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESCc1cc(Sc2cccc(C(=O)O)n2)c2nc(C)sc2c1
InChIInChI=1S/C15H12N2O2S2/c1-8-6-11-14(16-9(2)20-11)12(7-8)21-13-5-3-4-10(17-13)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyJOWFYELAQFAXRN-UHFFFAOYSA-N
XLogP4.16
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid (CID 144559755) is 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid is Cc1cc(Sc2cccc(C(=O)O)n2)c2nc(C)sc2c1.
What is the InChIKey of 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is JOWFYELAQFAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-8-6-11-14(16-9(2)20-11)12(7-8)21-13-5-3-4-10(17-13)15(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid?
6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 316.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dimethyl-1,3-benzothiazol-4-yl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 144559755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).