2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol

C23H25N2O2S2+ — CID 22310324

IUPAC2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESCCC(/C=C1\Sc2ccccc2N1CCO)=C\c1sc2ccccc2[n+]1CCO
InChIInChI=1S/C23H25N2O2S2/c1-2-17(15-22-24(11-13-26)18-7-3-5-9-20(18)28-22)16-23-25(12-14-27)19-8-4-6-10-21(19)29-23/h3-10,15-16,26-27H,2,11-14H2,1H3/q+1
InChIKeyHIELLOXMMVRDLJ-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.42
Rot. Bonds7

About 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol

2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol (PubChem CID 22310324) has the molecular formula C23H25N2O2S2+ and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
PubChem CID22310324
Molecular FormulaC23H25N2O2S2+
Molecular Weight425.60 g/mol
Exact Mass425.14
IUPAC Name2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESCCC(/C=C1\Sc2ccccc2N1CCO)=C\c1sc2ccccc2[n+]1CCO
InChIInChI=1S/C23H25N2O2S2/c1-2-17(15-22-24(11-13-26)18-7-3-5-9-20(18)28-22)16-23-25(12-14-27)19-8-4-6-10-21(19)29-23/h3-10,15-16,26-27H,2,11-14H2,1H3/q+1
InChIKeyHIELLOXMMVRDLJ-UHFFFAOYSA-N
XLogP4.42
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.42
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

trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium
CID 58716187
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol
CID 6504611
2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
CID 54249752
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074
2-[2-[2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 101069653
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)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
CID 177477613
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide
CID 138398295
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
4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid
CID 101069654
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole
CID 58708551
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 13008044

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 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) is 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol is CCC(/C=C1\Sc2ccccc2N1CCO)=C\c1sc2ccccc2[n+]1CCO.
What is the InChIKey of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is HIELLOXMMVRDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O2S2/c1-2-17(15-22-24(11-13-26)18-7-3-5-9-20(18)28-22)16-23-25(12-14-27)19-8-4-6-10-21(19)29-23/h3-10,15-16,26-27H,2,11-14H2,1H3/q+1.
What are the key properties of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol?
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 425.60 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 22310324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).