5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C16H10N2O5S — CID 15733409

IUPAC5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NOC2C(=O)N(c3ccc(O)cc3)C(=O)C12)c1cccs1
InChIInChI=1S/C16H10N2O5S/c19-9-5-3-8(4-6-9)18-15(21)11-12(17-23-14(11)16(18)22)13(20)10-2-1-7-24-10/h1-7,11,14,19H
InChIKeyXBEGTHXKBKLIEF-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.58
Rot. Bonds3

About 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 15733409) has the molecular formula C16H10N2O5S and a molecular weight of 342.33 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID15733409
Molecular FormulaC16H10N2O5S
Molecular Weight342.33 g/mol
Exact Mass342.03
IUPAC Name5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NOC2C(=O)N(c3ccc(O)cc3)C(=O)C12)c1cccs1
InChIInChI=1S/C16H10N2O5S/c19-9-5-3-8(4-6-9)18-15(21)11-12(17-23-14(11)16(18)22)13(20)10-2-1-7-24-10/h1-7,11,14,19H
InChIKeyXBEGTHXKBKLIEF-UHFFFAOYSA-N
XLogP1.58
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-5-phenyl-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51397386
(3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51397387
4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 7056198
5-(4-hydroxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753537
4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 7056236
(3aS,6aS)-5-(4-chlorophenyl)-3-(furan-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056126
(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062363
(3aS,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6930805
(3aR,6aS)-5-(4-bromophenyl)-3-(4-chlorobenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056041
5-(4-methoxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753837
5-phenyl-3-thiophen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 626864
5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753626

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 15733409) is 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C(C1=NOC2C(=O)N(c3ccc(O)cc3)C(=O)C12)c1cccs1.
What is the InChIKey of 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is XBEGTHXKBKLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5S/c19-9-5-3-8(4-6-9)18-15(21)11-12(17-23-14(11)16(18)22)13(20)10-2-1-7-24-10/h1-7,11,14,19H.
What are the key properties of 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 342.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 15733409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).