[2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C25H20ClNO6S — CID 2934352

IUPAC[2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C2N=C(c3ccccc3C)OC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20ClNO6S/c1-15-8-10-18(11-9-15)34(29,30)33-23-20(26)12-17(14-22(23)31-3)13-21-25(28)32-24(27-21)19-7-5-4-6-16(19)2/h4-14H,1-3H3
InChIKeyZVCBXIUQZFYQQS-UHFFFAOYSA-N
MW497.96 g/mol
LogP5.08
Rot. Bonds6

About [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2934352) has the molecular formula C25H20ClNO6S and a molecular weight of 497.96 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2934352
Molecular FormulaC25H20ClNO6S
Molecular Weight497.96 g/mol
Exact Mass497.07
IUPAC Name[2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C2N=C(c3ccccc3C)OC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20ClNO6S/c1-15-8-10-18(11-9-15)34(29,30)33-23-20(26)12-17(14-22(23)31-3)13-21-25(28)32-24(27-21)19-7-5-4-6-16(19)2/h4-14H,1-3H3
InChIKeyZVCBXIUQZFYQQS-UHFFFAOYSA-N
XLogP5.08
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.08
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 [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667798
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667981
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667970
(4Z)-4-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668007
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] 2-methylbenzoate
CID 19669598
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667877
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433
[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 2935319
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668203
(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668108
methyl 2-[2-chloro-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668144

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 2934352) is [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(C=C2N=C(c3ccccc3C)OC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is ZVCBXIUQZFYQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO6S/c1-15-8-10-18(11-9-15)34(29,30)33-23-20(26)12-17(14-22(23)31-3)13-21-25(28)32-24(27-21)19-7-5-4-6-16(19)2/h4-14H,1-3H3.
What are the key properties of [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 497.96 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2934352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).