2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate

C22H22N2O4S2 — CID 140595496

IUPAC2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
SMILESCC[n+]1c(C=C(C)C=C2Oc3ccccc3N2CCS(=O)(=O)[O-])sc2ccccc21
InChIInChI=1S/C22H22N2O4S2/c1-3-23-18-9-5-7-11-20(18)29-22(23)15-16(2)14-21-24(12-13-30(25,26)27)17-8-4-6-10-19(17)28-21/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyPISLEGDOBMZVOF-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.90
Rot. Bonds6

About 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate

2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate (PubChem CID 140595496) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
PubChem CID140595496
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
SMILESCC[n+]1c(C=C(C)C=C2Oc3ccccc3N2CCS(=O)(=O)[O-])sc2ccccc21
InChIInChI=1S/C22H22N2O4S2/c1-3-23-18-9-5-7-11-20(18)29-22(23)15-16(2)14-21-24(12-13-30(25,26)27)17-8-4-6-10-19(17)28-21/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyPISLEGDOBMZVOF-UHFFFAOYSA-N
XLogP3.90
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.90
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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Related Compounds

N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide
CID 121354862
3-[2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 53425636
(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate
CID 159254244
N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 164512030
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;ethyl sulfate
CID 5484836
2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 123629080
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 perchlorate
CID 73242382
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
CID 2305177
3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72602094
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
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?
The IUPAC name of 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate (CID 140595496) is 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate.
What is the SMILES notation for 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?
The canonical SMILES for 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate is CC[n+]1c(C=C(C)C=C2Oc3ccccc3N2CCS(=O)(=O)[O-])sc2ccccc21.
What is the InChIKey of 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?
The InChIKey is PISLEGDOBMZVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-3-23-18-9-5-7-11-20(18)29-22(23)15-16(2)14-21-24(12-13-30(25,26)27)17-8-4-6-10-19(17)28-21/h4-11,14-15H,3,12-13H2,1-2H3.
What are the key properties of 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?
2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate has a molecular weight of 442.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate is sourced from PubChem (CID 140595496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).