1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one

C13H11N3O5S2 — CID 2463388

IUPAC1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H11N3O5S2/c17-11-2-1-7-15(11)13-14-8-12(22-13)23(20,21)10-5-3-9(4-6-10)16(18)19/h3-6,8H,1-2,7H2
InChIKeyWWSLCUXSTNOWHB-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.01
Rot. Bonds4

About 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one

1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 2463388) has the molecular formula C13H11N3O5S2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID2463388
Molecular FormulaC13H11N3O5S2
Molecular Weight353.38 g/mol
Exact Mass353.01
IUPAC Name1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H11N3O5S2/c17-11-2-1-7-15(11)13-14-8-12(22-13)23(20,21)10-5-3-9(4-6-10)16(18)19/h3-6,8H,1-2,7H2
InChIKeyWWSLCUXSTNOWHB-UHFFFAOYSA-N
XLogP2.01
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
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

1-(5-nitro-1,3-thiazol-2-yl)piperidin-2-one
CID 154156263
2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 20795960
1-(4-nitrophenyl)sulfonylpiperidin-2-one
CID 53406269
1-(4-nitrophenyl)azepan-2-one
CID 58962770
(4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 45146735
2-(dimethylsulfamoylamino)-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 3288705
4-[3-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoic acid
CID 123903565
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione
CID 98375210
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 2269968
5-ethyl-4-(furan-2-carbonyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione
CID 123241465
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione
CID 6248525

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 2463388) is 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one is O=C1CCCN1c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is WWSLCUXSTNOWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S2/c17-11-2-1-7-15(11)13-14-8-12(22-13)23(20,21)10-5-3-9(4-6-10)16(18)19/h3-6,8H,1-2,7H2.
What are the key properties of 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one?
1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 353.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 2463388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).