4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide

C13H12BrN3O2S — CID 2536954

IUPAC4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1nccs1
InChIInChI=1S/C13H12BrN3O2S/c14-10-3-1-9(2-4-10)12(19)15-6-5-11(18)17-13-16-7-8-20-13/h1-4,7-8H,5-6H2,(H,15,19)(H,16,17,18)
InChIKeyHOXBJRHQRDMOLA-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.66
Rot. Bonds5

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

4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide (PubChem CID 2536954) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide
PubChem CID2536954
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1nccs1
InChIInChI=1S/C13H12BrN3O2S/c14-10-3-1-9(2-4-10)12(19)15-6-5-11(18)17-13-16-7-8-20-13/h1-4,7-8H,5-6H2,(H,15,19)(H,16,17,18)
InChIKeyHOXBJRHQRDMOLA-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide (CID 2536954) is 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)Nc1nccs1.
What is the InChIKey of 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide?
The InChIKey is HOXBJRHQRDMOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c14-10-3-1-9(2-4-10)12(19)15-6-5-11(18)17-13-16-7-8-20-13/h1-4,7-8H,5-6H2,(H,15,19)(H,16,17,18).
What are the key properties of 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide?
4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide has a molecular weight of 354.23 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzamide is sourced from PubChem (CID 2536954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).