3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate

C37H38N2O4S2 — CID 71430913

IUPAC3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate
SMILESCCN1C(=CC(C)=Cc2sc3cc(C)c(C)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H31N2OS.C7H8O3S/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30;1-6-2-4-7(5-3-6)11(8,9)10/h8-19H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDYOSRFIQCCLZQY-UHFFFAOYSA-M
MW638.86 g/mol
LogP8.56
Rot. Bonds6

About 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate

3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate (PubChem CID 71430913) has the molecular formula C37H38N2O4S2 and a molecular weight of 638.86 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate
PubChem CID71430913
Molecular FormulaC37H38N2O4S2
Molecular Weight638.86 g/mol
Exact Mass638.23
IUPAC Name3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate
SMILESCCN1C(=CC(C)=Cc2sc3cc(C)c(C)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H31N2OS.C7H8O3S/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30;1-6-2-4-7(5-3-6)11(8,9)10/h8-19H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDYOSRFIQCCLZQY-UHFFFAOYSA-M
XLogP8.56
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The IUPAC name of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate (CID 71430913) is 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate.
What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate is CCN1C(=CC(C)=Cc2sc3cc(C)c(C)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate?
The InChIKey is DYOSRFIQCCLZQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N2OS.C7H8O3S/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30;1-6-2-4-7(5-3-6)11(8,9)10/h8-19H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate?
3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate has a molecular weight of 638.86 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate is sourced from PubChem (CID 71430913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).