(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

C21H21N2O2S2+ — CID 10930505

IUPAC(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
SMILESCCN1/C(=C/C=C/c2sc3ccc(O)cc3[n+]2CC)Sc2ccc(O)cc21
InChIInChI=1S/C21H20N2O2S2/c1-3-22-16-12-14(24)8-10-18(16)26-20(22)6-5-7-21-23(4-2)17-13-15(25)9-11-19(17)27-21/h5-13H,3-4H2,1-2H3,(H-,24,25)/p+1
InChIKeyAUQHZVWDCDYNKC-UHFFFAOYSA-O
MW397.55 g/mol
LogP5.11
Rot. Bonds4

About (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

(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 (PubChem CID 10930505) has the molecular formula C21H21N2O2S2+ and a molecular weight of 397.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10930505
Molecular FormulaC21H21N2O2S2+
Molecular Weight397.55 g/mol
Exact Mass397.10
IUPAC Name(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
SMILESCCN1/C(=C/C=C/c2sc3ccc(O)cc3[n+]2CC)Sc2ccc(O)cc21
InChIInChI=1S/C21H20N2O2S2/c1-3-22-16-12-14(24)8-10-18(16)26-20(22)6-5-7-21-23(4-2)17-13-15(25)9-11-19(17)27-21/h5-13H,3-4H2,1-2H3,(H-,24,25)/p+1
InChIKeyAUQHZVWDCDYNKC-UHFFFAOYSA-O
XLogP5.11
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.11
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

(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
3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole
CID 123271219
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
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
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
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
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-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole
CID 54462988
3-ethyl-2-[3-(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-nitro-1,3-benzothiazole
CID 161159960
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
3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide
CID 53425631

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1/C(=C/C=C/c2sc3ccc(O)cc3[n+]2CC)Sc2ccc(O)cc21.
What is the InChIKey of (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?
The InChIKey is AUQHZVWDCDYNKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O2S2/c1-3-22-16-12-14(24)8-10-18(16)26-20(22)6-5-7-21-23(4-2)17-13-15(25)9-11-19(17)27-21/h5-13H,3-4H2,1-2H3,(H-,24,25)/p+1.
What are the key properties of (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?
(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 has a molecular weight of 397.55 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10930505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).