4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide

C17H17N3O4S — CID 17435513

IUPAC4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C2=N/C(=C\c3ccc[nH]3)C(=O)O2)cc1
InChIInChI=1S/C17H17N3O4S/c1-11(2)20-25(22,23)14-7-5-12(6-8-14)16-19-15(17(21)24-16)10-13-4-3-9-18-13/h3-11,18,20H,1-2H3/b15-10-
InChIKeyYOQMDFCDGIHFRT-GDNBJRDFSA-N
MW359.41 g/mol
LogP2.05
Rot. Bonds5

About 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide

4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 17435513) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID17435513
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C2=N/C(=C\c3ccc[nH]3)C(=O)O2)cc1
InChIInChI=1S/C17H17N3O4S/c1-11(2)20-25(22,23)14-7-5-12(6-8-14)16-19-15(17(21)24-16)10-13-4-3-9-18-13/h3-11,18,20H,1-2H3/b15-10-
InChIKeyYOQMDFCDGIHFRT-GDNBJRDFSA-N
XLogP2.05
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 9313820
(4Z)-4-(2-methylpropylidene)-2-phenyl-1,3-oxazol-5-one
CID 5369550
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
CID 2184509
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
(4Z)-2-(4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662111
(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one
CID 20834596
4-(propan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958107
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate
CID 2911012
4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-propan-2-ylbenzenesulfonamide
CID 59744556
2-(4-bromophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4114586
(4E)-4-[(4-ethylphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 108936192

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide (CID 17435513) is 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(C2=N/C(=C\c3ccc[nH]3)C(=O)O2)cc1.
What is the InChIKey of 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is YOQMDFCDGIHFRT-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11(2)20-25(22,23)14-7-5-12(6-8-14)16-19-15(17(21)24-16)10-13-4-3-9-18-13/h3-11,18,20H,1-2H3/b15-10-.
What are the key properties of 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide?
4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 359.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 17435513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).