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

C25H29N2O2S2+ — CID 6167527

IUPAC2-[(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
SMILESCCN1/C(=C\C=C\c2sc3cc(CCO)ccc3[n+]2CC)Sc2cc(CCO)ccc21
InChIInChI=1S/C25H29N2O2S2/c1-3-26-20-10-8-18(12-14-28)16-22(20)30-24(26)6-5-7-25-27(4-2)21-11-9-19(13-15-29)17-23(21)31-25/h5-11,16-17,28-29H,3-4,12-15H2,1-2H3/q+1
InChIKeyIMJHLEJEIVRZKH-UHFFFAOYSA-N
MW453.65 g/mol
LogP4.77
Rot. Bonds8

About 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

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 (PubChem CID 6167527) has the molecular formula C25H29N2O2S2+ and a molecular weight of 453.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID6167527
Molecular FormulaC25H29N2O2S2+
Molecular Weight453.65 g/mol
Exact Mass453.17
IUPAC Name2-[(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
SMILESCCN1/C(=C\C=C\c2sc3cc(CCO)ccc3[n+]2CC)Sc2cc(CCO)ccc21
InChIInChI=1S/C25H29N2O2S2/c1-3-26-20-10-8-18(12-14-28)16-22(20)30-24(26)6-5-7-25-27(4-2)21-11-9-19(13-15-29)17-23(21)31-25/h5-11,16-17,28-29H,3-4,12-15H2,1-2H3/q+1
InChIKeyIMJHLEJEIVRZKH-UHFFFAOYSA-N
XLogP4.77
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.77
H-Bond Donors ≤ 52
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

2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide
CID 75611665
N-[(2E)-2-[(E)-3-(6-acetamido-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]acetamide iodide
CID 163253768
6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide
CID 26769
3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid
CID 91991594
3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium
CID 2332446
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate
CID 10984469
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole
CID 134108767
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-5-ol
CID 10930505
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 10578
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 6433197
1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 58637899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C\C=C\c2sc3cc(CCO)ccc3[n+]2CC)Sc2cc(CCO)ccc21.
What is the InChIKey of 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?
The InChIKey is IMJHLEJEIVRZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2O2S2/c1-3-26-20-10-8-18(12-14-28)16-22(20)30-24(26)6-5-7-25-27(4-2)21-11-9-19(13-15-29)17-23(21)31-25/h5-11,16-17,28-29H,3-4,12-15H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 453.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6167527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).