2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol

C21H21N2O2S2+ — CID 20594923

IUPAC2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESOCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCO)Sc2ccccc21
InChIInChI=1S/C21H21N2O2S2/c24-14-12-22-16-6-1-3-8-18(16)26-20(22)10-5-11-21-23(13-15-25)17-7-2-4-9-19(17)27-21/h1-11,24-25H,12-15H2/q+1
InChIKeyDIDPLZYTLXCHNW-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.64
Rot. Bonds6

About 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol

2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol (PubChem CID 20594923) has the molecular formula C21H21N2O2S2+ and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
PubChem CID20594923
Molecular FormulaC21H21N2O2S2+
Molecular Weight397.55 g/mol
Exact Mass397.10
IUPAC Name2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESOCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCO)Sc2ccccc21
InChIInChI=1S/C21H21N2O2S2/c24-14-12-22-16-6-1-3-8-18(16)26-20(22)10-5-11-21-23(13-15-25)17-7-2-4-9-19(17)27-21/h1-11,24-25H,12-15H2/q+1
InChIKeyDIDPLZYTLXCHNW-UHFFFAOYSA-N
XLogP3.64
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.64
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-[(2Z)-2-[(2E,4E)-5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanol bromide
CID 14177477
(2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
CID 91972133
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
CID 75065022
3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 91869543
S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate
CID 6519478
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
CID 22310324
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium
CID 159231565
6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 23640126
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
triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
CID 23104964
triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium
CID 58675757

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 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) is 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol is OCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCO)Sc2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is DIDPLZYTLXCHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O2S2/c24-14-12-22-16-6-1-3-8-18(16)26-20(22)10-5-11-21-23(13-15-25)17-7-2-4-9-19(17)27-21/h1-11,24-25H,12-15H2/q+1.
What are the key properties of 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 397.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 20594923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).