[5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid

C23H30ClN2O4SSi+ — CID 54201163

IUPAC[5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
SMILESCCN(c1ccc(/C=C/c2oc3ccc(Cl)cc3[n+]2CS(=O)(=O)O)cc1)C(C)[Si](C)(C)C
InChIInChI=1S/C23H29ClN2O4SSi/c1-6-25(17(2)32(3,4)5)20-11-7-18(8-12-20)9-14-23-26(16-31(27,28)29)21-15-19(24)10-13-22(21)30-23/h7-15,17H,6,16H2,1-5H3/p+1
InChIKeyPPISCAFLTOYEGG-UHFFFAOYSA-O
MW494.11 g/mol
LogP5.48
Rot. Bonds8

About [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid

[5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid (PubChem CID 54201163) has the molecular formula C23H30ClN2O4SSi+ and a molecular weight of 494.11 g/mol. Its IUPAC name is [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
PubChem CID54201163
Molecular FormulaC23H30ClN2O4SSi+
Molecular Weight494.11 g/mol
Exact Mass493.14
IUPAC Name[5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
SMILESCCN(c1ccc(/C=C/c2oc3ccc(Cl)cc3[n+]2CS(=O)(=O)O)cc1)C(C)[Si](C)(C)C
InChIInChI=1S/C23H29ClN2O4SSi/c1-6-25(17(2)32(3,4)5)20-11-7-18(8-12-20)9-14-23-26(16-31(27,28)29)21-15-19(24)10-13-22(21)30-23/h7-15,17H,6,16H2,1-5H3/p+1
InChIKeyPPISCAFLTOYEGG-UHFFFAOYSA-O
XLogP5.48
TPSA74.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.11
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 793039
[5-chloro-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate;ethene
CID 91469511
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67680807
4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 23642838
2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 21362086
CID 59973247
CID 59973247
sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate
CID 59094905
sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 59109493
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 25211870
[2-[(E,3Z)-3-(3-ethyl-5-methoxy-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 59956146
3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 72509078
4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 123669177

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?
The IUPAC name of [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid (CID 54201163) is [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid.
What is the SMILES notation for [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?
The canonical SMILES for [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid is CCN(c1ccc(/C=C/c2oc3ccc(Cl)cc3[n+]2CS(=O)(=O)O)cc1)C(C)[Si](C)(C)C.
What is the InChIKey of [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?
The InChIKey is PPISCAFLTOYEGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29ClN2O4SSi/c1-6-25(17(2)32(3,4)5)20-11-7-18(8-12-20)9-14-23-26(16-31(27,28)29)21-15-19(24)10-13-22(21)30-23/h7-15,17H,6,16H2,1-5H3/p+1.
What are the key properties of [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid?
[5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid has a molecular weight of 494.11 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 54201163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).