(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C15H11N3O5S — CID 879853

IUPAC(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5S/c1-8(19)11-12(9-2-4-10(5-3-9)18(22)23)17(14(21)13(11)20)15-16-6-7-24-15/h2-7,12,20H,1H3/t12-/m0/s1
InChIKeyHVLPFDOKDTZXJZ-LBPRGKRZSA-N
MW345.34 g/mol
LogP2.54
Rot. Bonds4

About (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 879853) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
PubChem CID879853
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC Name(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5S/c1-8(19)11-12(9-2-4-10(5-3-9)18(22)23)17(14(21)13(11)20)15-16-6-7-24-15/h2-7,12,20H,1H3/t12-/m0/s1
InChIKeyHVLPFDOKDTZXJZ-LBPRGKRZSA-N
XLogP2.54
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-pyridin-2-yl-2H-pyrrol-5-one
CID 786176
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 660560
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1112584
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41039674
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5349308
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 7182800
5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2890186
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2868977
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037417
3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 2888991
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 879853) is (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is HVLPFDOKDTZXJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11N3O5S/c1-8(19)11-12(9-2-4-10(5-3-9)18(22)23)17(14(21)13(11)20)15-16-6-7-24-15/h2-7,12,20H,1H3/t12-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 345.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 879853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).