[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate

C22H14BrNO5S — CID 126090044

IUPAC[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H14BrNO5S/c23-17-11-12-20(29-30(26,27)18-9-5-2-6-10-18)16(13-17)14-19-21(24-28-22(19)25)15-7-3-1-4-8-15/h1-14H/b19-14-
InChIKeyUEWRTRYPDMTCQV-RGEXLXHISA-N
MW484.33 g/mol
LogP4.56
Rot. Bonds5

About [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate

[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 126090044) has the molecular formula C22H14BrNO5S and a molecular weight of 484.33 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
PubChem CID126090044
Molecular FormulaC22H14BrNO5S
Molecular Weight484.33 g/mol
Exact Mass482.98
IUPAC Name[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H14BrNO5S/c23-17-11-12-20(29-30(26,27)18-9-5-2-6-10-18)16(13-17)14-19-21(24-28-22(19)25)15-7-3-1-4-8-15/h1-14H/b19-14-
InChIKeyUEWRTRYPDMTCQV-RGEXLXHISA-N
XLogP4.56
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126084475
[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126094573
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126087138
4-[(2-methoxyphenyl)methylidene]-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 3567474
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3344955
(4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126092910
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1007648
[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076938
[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126093107
[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
CID 2271930

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate (CID 126090044) is [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate is O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is UEWRTRYPDMTCQV-RGEXLXHISA-N. The full InChI is InChI=1S/C22H14BrNO5S/c23-17-11-12-20(29-30(26,27)18-9-5-2-6-10-18)16(13-17)14-19-21(24-28-22(19)25)15-7-3-1-4-8-15/h1-14H/b19-14-.
What are the key properties of [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 484.33 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126090044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).