4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid

C9H5BrN2O2S2 — CID 79554566

IUPAC4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2nc(Br)cs2)ccn1
InChIInChI=1S/C9H5BrN2O2S2/c10-7-4-15-9(12-7)16-5-1-2-11-6(3-5)8(13)14/h1-4H,(H,13,14)
InChIKeyFHSMAGLXSBOYLP-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.15
Rot. Bonds3

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

4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554566) has the molecular formula C9H5BrN2O2S2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID79554566
Molecular FormulaC9H5BrN2O2S2
Molecular Weight317.19 g/mol
Exact Mass315.90
IUPAC Name4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2nc(Br)cs2)ccn1
InChIInChI=1S/C9H5BrN2O2S2/c10-7-4-15-9(12-7)16-5-1-2-11-6(3-5)8(13)14/h1-4H,(H,13,14)
InChIKeyFHSMAGLXSBOYLP-UHFFFAOYSA-N
XLogP3.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid (CID 79554566) is 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid is O=C(O)c1cc(Sc2nc(Br)cs2)ccn1.
What is the InChIKey of 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is FHSMAGLXSBOYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2S2/c10-7-4-15-9(12-7)16-5-1-2-11-6(3-5)8(13)14/h1-4H,(H,13,14).
What are the key properties of 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid?
4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 317.19 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).