4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide

C19H17N3O6S — CID 9313820

IUPAC4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C2=N/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C19H17N3O6S/c1-12(2)21-29(26,27)16-9-5-14(6-10-16)18-20-17(19(23)28-18)11-13-3-7-15(8-4-13)22(24)25/h3-12,21H,1-2H3/b17-11-
InChIKeyKSKYBKXMMAHXJO-BOPFTXTBSA-N
MW415.43 g/mol
LogP2.63
Rot. Bonds6

About 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide

4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 9313820) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID9313820
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C2=N/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C19H17N3O6S/c1-12(2)21-29(26,27)16-9-5-14(6-10-16)18-20-17(19(23)28-18)11-13-3-7-15(8-4-13)22(24)25/h3-12,21H,1-2H3/b17-11-
InChIKeyKSKYBKXMMAHXJO-BOPFTXTBSA-N
XLogP2.63
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 2277072
4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 17435513
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
[4-[4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
CID 1098990
[4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1377723
[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2839330
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide (CID 9313820) is 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(C2=N/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1.
What is the InChIKey of 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KSKYBKXMMAHXJO-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-12(2)21-29(26,27)16-9-5-14(6-10-16)18-20-17(19(23)28-18)11-13-3-7-15(8-4-13)22(24)25/h3-12,21H,1-2H3/b17-11-.
What are the key properties of 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide?
4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 415.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 9313820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).