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

C13H8N2O4S2 — CID 61299920

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C13H8N2O4S2/c16-13(17)8-5-6-14-11(7-8)20-12-9-3-1-2-4-10(9)21(18,19)15-12/h1-7H,(H,16,17)
InChIKeyYEFASWVLCQPTHE-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.02
Rot. Bonds2

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

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 61299920) has the molecular formula C13H8N2O4S2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID61299920
Molecular FormulaC13H8N2O4S2
Molecular Weight320.35 g/mol
Exact Mass319.99
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C13H8N2O4S2/c16-13(17)8-5-6-14-11(7-8)20-12-9-3-1-2-4-10(9)21(18,19)15-12/h1-7H,(H,16,17)
InChIKeyYEFASWVLCQPTHE-UHFFFAOYSA-N
XLogP2.02
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid (CID 61299920) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(SC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is YEFASWVLCQPTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4S2/c16-13(17)8-5-6-14-11(7-8)20-12-9-3-1-2-4-10(9)21(18,19)15-12/h1-7H,(H,16,17).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 61299920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).