1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione

C16H15N3O5 — CID 168557551

IUPAC1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(-c3cc(CO)on3)cc2)C(=O)N1CCO
InChIInChI=1S/C16H15N3O5/c20-6-5-19-15(22)8-14(16(19)23)17-11-3-1-10(2-4-11)13-7-12(9-21)24-18-13/h1-4,7-8,17,20-21H,5-6,9H2
InChIKeyOANDKYYNLCJZDT-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.49
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione (PubChem CID 168557551) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione
PubChem CID168557551
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(-c3cc(CO)on3)cc2)C(=O)N1CCO
InChIInChI=1S/C16H15N3O5/c20-6-5-19-15(22)8-14(16(19)23)17-11-3-1-10(2-4-11)13-7-12(9-21)24-18-13/h1-4,7-8,17,20-21H,5-6,9H2
InChIKeyOANDKYYNLCJZDT-UHFFFAOYSA-N
XLogP0.49
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168558598
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
1-(2-hydroxyethyl)-3-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168558600
1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
CID 168559349
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
CID 168557681
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione (CID 168557551) is 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc(-c3cc(CO)on3)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione?
The InChIKey is OANDKYYNLCJZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-6-5-19-15(22)8-14(16(19)23)17-11-3-1-10(2-4-11)13-7-12(9-21)24-18-13/h1-4,7-8,17,20-21H,5-6,9H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione has a molecular weight of 329.31 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168557551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).