2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine

C15H13BrN4OS — CID 157159812

IUPAC2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine
SMILESNc1ncc(-c2ccncc2)s1.O=C(CBr)c1ccncc1
InChIInChI=1S/C8H7N3S.C7H6BrNO/c9-8-11-5-7(12-8)6-1-3-10-4-2-6;8-5-7(10)6-1-3-9-4-2-6/h1-5H,(H2,9,11);1-4H,5H2
InChIKeyAMFUUPRCTFOHNK-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.45
Rot. Bonds3

About 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine

2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 157159812) has the molecular formula C15H13BrN4OS and a molecular weight of 377.27 g/mol. Its IUPAC name is 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID157159812
Molecular FormulaC15H13BrN4OS
Molecular Weight377.27 g/mol
Exact Mass376.00
IUPAC Name2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine
SMILESNc1ncc(-c2ccncc2)s1.O=C(CBr)c1ccncc1
InChIInChI=1S/C8H7N3S.C7H6BrNO/c9-8-11-5-7(12-8)6-1-3-10-4-2-6;8-5-7(10)6-1-3-9-4-2-6/h1-5H,(H2,9,11);1-4H,5H2
InChIKeyAMFUUPRCTFOHNK-UHFFFAOYSA-N
XLogP3.45
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine (CID 157159812) is 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine is Nc1ncc(-c2ccncc2)s1.O=C(CBr)c1ccncc1.
What is the InChIKey of 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is AMFUUPRCTFOHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S.C7H6BrNO/c9-8-11-5-7(12-8)6-1-3-10-4-2-6;8-5-7(10)6-1-3-9-4-2-6/h1-5H,(H2,9,11);1-4H,5H2.
What are the key properties of 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine?
2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 377.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-pyridin-4-ylethanone;5-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 157159812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).