[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate

C19H17BrN2O4S — CID 55998676

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
SMILESCc1oc(-c2cccs2)nc1CC(=O)OC(C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O4S/c1-11-15(22-19(26-11)16-4-3-9-27-16)10-17(23)25-12(2)18(24)21-14-7-5-13(20)6-8-14/h3-9,12H,10H2,1-2H3,(H,21,24)
InChIKeyBVLURCAQQBJMNY-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.59
Rot. Bonds6

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate (PubChem CID 55998676) has the molecular formula C19H17BrN2O4S and a molecular weight of 449.33 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
PubChem CID55998676
Molecular FormulaC19H17BrN2O4S
Molecular Weight449.33 g/mol
Exact Mass448.01
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
SMILESCc1oc(-c2cccs2)nc1CC(=O)OC(C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O4S/c1-11-15(22-19(26-11)16-4-3-9-27-16)10-17(23)25-12(2)18(24)21-14-7-5-13(20)6-8-14/h3-9,12H,10H2,1-2H3,(H,21,24)
InChIKeyBVLURCAQQBJMNY-UHFFFAOYSA-N
XLogP4.59
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate (CID 55998676) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate is Cc1oc(-c2cccs2)nc1CC(=O)OC(C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate?
The InChIKey is BVLURCAQQBJMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4S/c1-11-15(22-19(26-11)16-4-3-9-27-16)10-17(23)25-12(2)18(24)21-14-7-5-13(20)6-8-14/h3-9,12H,10H2,1-2H3,(H,21,24).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate has a molecular weight of 449.33 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate is sourced from PubChem (CID 55998676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).