5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one

C7H4BrN3OS — CID 135397435

IUPAC5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one
SMILESO=c1[nH]nc(-c2cccnc2Br)s1
InChIInChI=1S/C7H4BrN3OS/c8-5-4(2-1-3-9-5)6-10-11-7(12)13-6/h1-3H,(H,11,12)
InChIKeyNAHXSVBMWHRLJE-UHFFFAOYSA-N
MW258.10 g/mol
LogP1.66
Rot. Bonds1

About 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one

5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one (PubChem CID 135397435) has the molecular formula C7H4BrN3OS and a molecular weight of 258.10 g/mol. Its IUPAC name is 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one
PubChem CID135397435
Molecular FormulaC7H4BrN3OS
Molecular Weight258.10 g/mol
Exact Mass256.93
IUPAC Name5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one
SMILESO=c1[nH]nc(-c2cccnc2Br)s1
InChIInChI=1S/C7H4BrN3OS/c8-5-4(2-1-3-9-5)6-10-11-7(12)13-6/h1-3H,(H,11,12)
InChIKeyNAHXSVBMWHRLJE-UHFFFAOYSA-N
XLogP1.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-3-pyridinyl)-5-fluoro-1,3,4-thiadiazole
CID 135396931
5-(2-bromo-3-pyridinyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 135395559
5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione
CID 106519659
5-(5-hydroxy-2-pyridinyl)-3H-1,3,4-thiadiazol-2-one
CID 137315883
5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one
CID 135394491
3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione
CID 11000045
5-(2-amino-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one
CID 115015046
4,7-phenanthroline-5,6-dione
CID 6764
5-(5-methylthiophen-3-yl)-3H-1,3,4-thiadiazol-2-one
CID 106518530
3-bromo-5-quinolin-5-yl-1H-pyrazin-2-one
CID 66699840
2-bromo-5-(2-methoxy-3-pyridinyl)-1,3,4-thiadiazole
CID 63383673
5-methyl-4-pyridin-2-yl-3H-1,3-thiazol-2-one
CID 55265010

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one (CID 135397435) is 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one is O=c1[nH]nc(-c2cccnc2Br)s1.
What is the InChIKey of 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one?
The InChIKey is NAHXSVBMWHRLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3OS/c8-5-4(2-1-3-9-5)6-10-11-7(12)13-6/h1-3H,(H,11,12).
What are the key properties of 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one?
5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one has a molecular weight of 258.10 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 135397435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).