2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol

C23H24FN2O3S+ — CID 76518023

IUPAC2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol
SMILESCCN1C(=CC=Cc2sc3cc(OCCF)ccc3[n+]2CCO)Oc2ccccc21
InChIInChI=1S/C23H24FN2O3S/c1-2-25-18-6-3-4-7-20(18)29-22(25)8-5-9-23-26(13-14-27)19-11-10-17(28-15-12-24)16-21(19)30-23/h3-11,16,27H,2,12-15H2,1H3/q+1
InChIKeyWEDLUAFKVRUNDC-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.30
Rot. Bonds8

About 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol

2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol (PubChem CID 76518023) has the molecular formula C23H24FN2O3S+ and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol
PubChem CID76518023
Molecular FormulaC23H24FN2O3S+
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol
SMILESCCN1C(=CC=Cc2sc3cc(OCCF)ccc3[n+]2CCO)Oc2ccccc21
InChIInChI=1S/C23H24FN2O3S/c1-2-25-18-6-3-4-7-20(18)29-22(25)8-5-9-23-26(13-14-27)19-11-10-17(28-15-12-24)16-21(19)30-23/h3-11,16,27H,2,12-15H2,1H3/q+1
InChIKeyWEDLUAFKVRUNDC-UHFFFAOYSA-N
XLogP4.30
TPSA45.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide
CID 90474322
(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
2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 20594923
(2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide
CID 10555420
5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate
CID 163966077
2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
CID 58693324
3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 22310334
3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole
CID 72652237
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide
CID 138401991
3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
CID 89086626
2-[(2E)-3-ethyl-2-[(E)-3-[3-ethyl-6-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]ethanol
CID 6167527
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol (CID 76518023) is 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol is CCN1C(=CC=Cc2sc3cc(OCCF)ccc3[n+]2CCO)Oc2ccccc21.
What is the InChIKey of 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol?
The InChIKey is WEDLUAFKVRUNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN2O3S/c1-2-25-18-6-3-4-7-20(18)29-22(25)8-5-9-23-26(13-14-27)19-11-10-17(28-15-12-24)16-21(19)30-23/h3-11,16,27H,2,12-15H2,1H3/q+1.
What are the key properties of 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol?
2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol has a molecular weight of 427.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-6-(2-fluoroethoxy)-1,3-benzothiazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 76518023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).