3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide

C13H12BrN3O2S — CID 46388446

IUPAC3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NCc1cscn1
InChIInChI=1S/C13H12BrN3O2S/c14-10-3-1-2-9(4-10)13(19)16-6-12(18)15-5-11-7-20-8-17-11/h1-4,7-8H,5-6H2,(H,15,18)(H,16,19)
InChIKeyRFFRUWQVFXFCQH-UHFFFAOYSA-N
MW354.23 g/mol
LogP1.95
Rot. Bonds5

About 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide

3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide (PubChem CID 46388446) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide
PubChem CID46388446
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NCc1cscn1
InChIInChI=1S/C13H12BrN3O2S/c14-10-3-1-2-9(4-10)13(19)16-6-12(18)15-5-11-7-20-8-17-11/h1-4,7-8H,5-6H2,(H,15,18)(H,16,19)
InChIKeyRFFRUWQVFXFCQH-UHFFFAOYSA-N
XLogP1.95
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide (CID 46388446) is 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)NCc1cscn1.
What is the InChIKey of 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide?
The InChIKey is RFFRUWQVFXFCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c14-10-3-1-2-9(4-10)13(19)16-6-12(18)15-5-11-7-20-8-17-11/h1-4,7-8H,5-6H2,(H,15,18)(H,16,19).
What are the key properties of 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide?
3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide has a molecular weight of 354.23 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 46388446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).