[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C23H15Cl2NO6S — CID 3788270

IUPAC[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1ccc(Cl)cc1C1=NC(=Cc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)O1
InChIInChI=1S/C23H15Cl2NO6S/c1-30-21-11-6-16(25)13-19(21)22-26-20(23(27)31-22)12-14-2-7-17(8-3-14)32-33(28,29)18-9-4-15(24)5-10-18/h2-13H,1H3
InChIKeyHYXIZNOPLOOUJN-UHFFFAOYSA-N
MW504.35 g/mol
LogP5.11
Rot. Bonds6

About [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 3788270) has the molecular formula C23H15Cl2NO6S and a molecular weight of 504.35 g/mol. Its IUPAC name is [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID3788270
Molecular FormulaC23H15Cl2NO6S
Molecular Weight504.35 g/mol
Exact Mass503.00
IUPAC Name[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCOc1ccc(Cl)cc1C1=NC(=Cc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)O1
InChIInChI=1S/C23H15Cl2NO6S/c1-30-21-11-6-16(25)13-19(21)22-26-20(23(27)31-22)12-14-2-7-17(8-3-14)32-33(28,29)18-9-4-15(24)5-10-18/h2-13H,1H3
InChIKeyHYXIZNOPLOOUJN-UHFFFAOYSA-N
XLogP5.11
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.35
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
2-(5-chloro-2-methoxyphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 3913849
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009420
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 5145611
(4E)-2-(5-chloro-2-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520824

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 3788270) is [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is COc1ccc(Cl)cc1C1=NC(=Cc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)O1.
What is the InChIKey of [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is HYXIZNOPLOOUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO6S/c1-30-21-11-6-16(25)13-19(21)22-26-20(23(27)31-22)12-14-2-7-17(8-3-14)32-33(28,29)18-9-4-15(24)5-10-18/h2-13H,1H3.
What are the key properties of [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 504.35 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 3788270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).