[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

C23H25N2O7S+ — CID 59956146

IUPAC[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
SMILESCCN1/C(=C/C(C)=C/c2oc3ccc(OC)cc3[n+]2CS(=O)(=O)O)Oc2ccc(OC)cc21
InChIInChI=1S/C23H24N2O7S/c1-5-24-18-12-16(29-3)6-8-20(18)31-22(24)10-15(2)11-23-25(14-33(26,27)28)19-13-17(30-4)7-9-21(19)32-23/h6-13H,5,14H2,1-4H3/p+1
InChIKeyGJBPNKOKXYBGQG-UHFFFAOYSA-O
MW473.53 g/mol
LogP3.75
Rot. Bonds7

About [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

[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 (PubChem CID 59956146) has the molecular formula C23H25N2O7S+ and a molecular weight of 473.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59956146
Molecular FormulaC23H25N2O7S+
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name[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
SMILESCCN1/C(=C/C(C)=C/c2oc3ccc(OC)cc3[n+]2CS(=O)(=O)O)Oc2ccc(OC)cc21
InChIInChI=1S/C23H24N2O7S/c1-5-24-18-12-16(29-3)6-8-20(18)31-22(24)10-15(2)11-23-25(14-33(26,27)28)19-13-17(30-4)7-9-21(19)32-23/h6-13H,5,14H2,1-4H3/p+1
InChIKeyGJBPNKOKXYBGQG-UHFFFAOYSA-O
XLogP3.75
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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

ethene;[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 91587623
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-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 72519930
3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 14344129
4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 74062587
[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
(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
CID 137327595
(2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole
CID 6766745
[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate
CID 59943181
3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 3148625
4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite
CID 22974746
3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide
CID 59061816

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN1/C(=C/C(C)=C/c2oc3ccc(OC)cc3[n+]2CS(=O)(=O)O)Oc2ccc(OC)cc21.
What is the InChIKey of [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?
The InChIKey is GJBPNKOKXYBGQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O7S/c1-5-24-18-12-16(29-3)6-8-20(18)31-22(24)10-15(2)11-23-25(14-33(26,27)28)19-13-17(30-4)7-9-21(19)32-23/h6-13H,5,14H2,1-4H3/p+1.
What are the key properties of [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?
[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 has a molecular weight of 473.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59956146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).