2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide

C20H21IN2OS2 — CID 146051099

IUPAC2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
SMILESCCN1/C(=C/c2sc3ccccc3[n+]2CCO)Sc2ccc(C)cc21.[I-]
InChIInChI=1S/C20H21N2OS2.HI/c1-3-21-16-12-14(2)8-9-18(16)25-19(21)13-20-22(10-11-23)15-6-4-5-7-17(15)24-20;/h4-9,12-13,23H,3,10-11H2,1-2H3;1H/q+1;/p-1
InChIKeyQITLUALMFQAWOX-UHFFFAOYSA-M
MW496.44 g/mol
LogP1.42
Rot. Bonds4

About 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide

2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide (PubChem CID 146051099) has the molecular formula C20H21IN2OS2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide.

Molecular Properties

Compound Name2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
PubChem CID146051099
Molecular FormulaC20H21IN2OS2
Molecular Weight496.44 g/mol
Exact Mass496.01
IUPAC Name2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
SMILESCCN1/C(=C/c2sc3ccccc3[n+]2CCO)Sc2ccc(C)cc21.[I-]
InChIInChI=1S/C20H21N2OS2.HI/c1-3-21-16-12-14(2)8-9-18(16)25-19(21)13-20-22(10-11-23)15-6-4-5-7-17(15)24-20;/h4-9,12-13,23H,3,10-11H2,1-2H3;1H/q+1;/p-1
InChIKeyQITLUALMFQAWOX-UHFFFAOYSA-M
XLogP1.42
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
CID 6158698
3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 46499292
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
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
3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3144366
2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide
CID 57349358
(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-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
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
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
CID 67743863
3-[2-[(Z)-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 46500422
4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
CID 59043333

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide?
The IUPAC name of 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide (CID 146051099) is 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide.
What is the SMILES notation for 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide?
The canonical SMILES for 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide is CCN1/C(=C/c2sc3ccccc3[n+]2CCO)Sc2ccc(C)cc21.[I-].
What is the InChIKey of 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide?
The InChIKey is QITLUALMFQAWOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2OS2.HI/c1-3-21-16-12-14(2)8-9-18(16)25-19(21)13-20-22(10-11-23)15-6-4-5-7-17(15)24-20;/h4-9,12-13,23H,3,10-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide?
2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide has a molecular weight of 496.44 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide is sourced from PubChem (CID 146051099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).