3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C19H14BrN3O4 — CID 168559260

IUPAC3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3oc(-c4ccccc4Br)nc3c2)C(=O)N1CCO
InChIInChI=1S/C19H14BrN3O4/c20-13-4-2-1-3-12(13)18-22-14-9-11(5-6-16(14)27-18)21-15-10-17(25)23(7-8-24)19(15)26/h1-6,9-10,21,24H,7-8H2
InChIKeyKFKJCWVQXCOKBB-UHFFFAOYSA-N
MW428.24 g/mol
LogP2.91
Rot. Bonds5

About 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559260) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559260
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Name3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3oc(-c4ccccc4Br)nc3c2)C(=O)N1CCO
InChIInChI=1S/C19H14BrN3O4/c20-13-4-2-1-3-12(13)18-22-14-9-11(5-6-16(14)27-18)21-15-10-17(25)23(7-8-24)19(15)26/h1-6,9-10,21,24H,7-8H2
InChIKeyKFKJCWVQXCOKBB-UHFFFAOYSA-N
XLogP2.91
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione
CID 168560585
1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione
CID 168560502
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558491
1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol
CID 168638674
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]benzenesulfonamide
CID 2275559
3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556877
1-(2-hydroxyethyl)-3-[4-(2-methoxyphenyl)anilino]pyrrole-2,5-dione
CID 168560657
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,4-dichlorobenzamide
CID 3998301
3-bromo-N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-4-chlorobenzamide
CID 155511738
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 1048657

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559260) is 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc3oc(-c4ccccc4Br)nc3c2)C(=O)N1CCO.
What is the InChIKey of 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is KFKJCWVQXCOKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c20-13-4-2-1-3-12(13)18-22-14-9-11(5-6-16(14)27-18)21-15-10-17(25)23(7-8-24)19(15)26/h1-6,9-10,21,24H,7-8H2.
What are the key properties of 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 428.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).