[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate

C24H17ClN2O5S — CID 126082416

IUPAC[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H17ClN2O5S/c1-15-7-9-18(10-8-15)33(28,29)32-23-19(25)12-16(13-22(23)30-2)11-17(14-26)24-27-20-5-3-4-6-21(20)31-24/h3-13H,1-2H3/b17-11+
InChIKeyXBHHSLBDLOIONM-GZTJUZNOSA-N
MW480.93 g/mol
LogP5.63
Rot. Bonds6

About [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126082416) has the molecular formula C24H17ClN2O5S and a molecular weight of 480.93 g/mol. Its IUPAC name is [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126082416
Molecular FormulaC24H17ClN2O5S
Molecular Weight480.93 g/mol
Exact Mass480.05
IUPAC Name[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H17ClN2O5S/c1-15-7-9-18(10-8-15)33(28,29)32-23-19(25)12-16(13-22(23)30-2)11-17(14-26)24-27-20-5-3-4-6-21(20)31-24/h3-13H,1-2H3/b17-11+
InChIKeyXBHHSLBDLOIONM-GZTJUZNOSA-N
XLogP5.63
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126084835
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 126049021
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
2-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-benzoxazole
CID 9039150
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate
CID 126071085
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126050233
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
CID 9038464
2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 5132314
[2-bromo-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3695029
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076164

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 126082416) is [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is XBHHSLBDLOIONM-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H17ClN2O5S/c1-15-7-9-18(10-8-15)33(28,29)32-23-19(25)12-16(13-22(23)30-2)11-17(14-26)24-27-20-5-3-4-6-21(20)31-24/h3-13H,1-2H3/b17-11+.
What are the key properties of [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 480.93 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126082416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).