[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate

C23H15ClN2O8S — CID 5014674

IUPAC[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate
SMILESCOc1cc(C=C2N=C(c3cccc(Cl)c3)OC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15ClN2O8S/c1-32-21-11-14(10-19-23(27)33-22(25-19)15-4-2-5-16(24)12-15)8-9-20(21)34-35(30,31)18-7-3-6-17(13-18)26(28)29/h2-13H,1H3
InChIKeyZWECHDATPBNSFE-UHFFFAOYSA-N
MW514.90 g/mol
LogP4.37
Rot. Bonds7

About [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate

[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate (PubChem CID 5014674) has the molecular formula C23H15ClN2O8S and a molecular weight of 514.90 g/mol. Its IUPAC name is [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate
PubChem CID5014674
Molecular FormulaC23H15ClN2O8S
Molecular Weight514.90 g/mol
Exact Mass514.02
IUPAC Name[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate
SMILESCOc1cc(C=C2N=C(c3cccc(Cl)c3)OC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15ClN2O8S/c1-32-21-11-14(10-19-23(27)33-22(25-19)15-4-2-5-16(24)12-15)8-9-20(21)34-35(30,31)18-7-3-6-17(13-18)26(28)29/h2-13H,1H3
InChIKeyZWECHDATPBNSFE-UHFFFAOYSA-N
XLogP4.37
TPSA134.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.90
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 139030156
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2399095
(4E)-2-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937218
[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19664723
(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19666013
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4691737
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668596
[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126196153
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670297
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate (CID 5014674) is [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate is COc1cc(C=C2N=C(c3cccc(Cl)c3)OC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate?
The InChIKey is ZWECHDATPBNSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O8S/c1-32-21-11-14(10-19-23(27)33-22(25-19)15-4-2-5-16(24)12-15)8-9-20(21)34-35(30,31)18-7-3-6-17(13-18)26(28)29/h2-13H,1H3.
What are the key properties of [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate?
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate has a molecular weight of 514.90 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 5014674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).