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

C23H14BrClN2O5S — CID 126084835

IUPAC[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H14BrClN2O5S/c1-30-21-12-14(10-15(13-26)23-27-19-4-2-3-5-20(19)31-23)11-18(24)22(21)32-33(28,29)17-8-6-16(25)7-9-17/h2-12H,1H3/b15-10+
InChIKeyIHIFMAXFHWKBCD-XNTDXEJSSA-N
MW545.80 g/mol
LogP6.08
Rot. Bonds6

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

[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126084835) has the molecular formula C23H14BrClN2O5S and a molecular weight of 545.80 g/mol. Its IUPAC name is [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126084835
Molecular FormulaC23H14BrClN2O5S
Molecular Weight545.80 g/mol
Exact Mass543.95
IUPAC Name[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H14BrClN2O5S/c1-30-21-12-14(10-15(13-26)23-27-19-4-2-3-5-20(19)31-23)11-18(24)22(21)32-33(28,29)17-8-6-16(25)7-9-17/h2-12H,1H3/b15-10+
InChIKeyIHIFMAXFHWKBCD-XNTDXEJSSA-N
XLogP6.08
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.80
LogP ≤ 56.08
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-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082416
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421
[2-bromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798
[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126072572
[2-bromo-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3695029
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate
CID 126071085
2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 126061465
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 126049021
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate
CID 2885625

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate (CID 126084835) is [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate is COc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is IHIFMAXFHWKBCD-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H14BrClN2O5S/c1-30-21-12-14(10-15(13-26)23-27-19-4-2-3-5-20(19)31-23)11-18(24)22(21)32-33(28,29)17-8-6-16(25)7-9-17/h2-12H,1H3/b15-10+.
What are the key properties of [4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate?
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 545.80 g/mol, XLogP of 6.08, 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-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126084835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).