(2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

C22H23IN2S — CID 11958727

IUPAC(2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-]
InChIInChI=1S/C22H23N2S.HI/c1-4-23-18(14-13-17-10-8-9-16(3)22(17)23)15-21-24(5-2)19-11-6-7-12-20(19)25-21;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyPMUWJCVZYFHUEV-UHFFFAOYSA-M
MW474.41 g/mol
LogP2.39
Rot. Bonds3

About (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 11958727) has the molecular formula C22H23IN2S and a molecular weight of 474.41 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID11958727
Molecular FormulaC22H23IN2S
Molecular Weight474.41 g/mol
Exact Mass474.06
IUPAC Name(2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-]
InChIInChI=1S/C22H23N2S.HI/c1-4-23-18(14-13-17-10-8-9-16(3)22(17)23)15-21-24(5-2)19-11-6-7-12-20(19)25-21;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyPMUWJCVZYFHUEV-UHFFFAOYSA-M
XLogP2.39
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Mebhydrolin
CID 22530
Avn-101
CID 42631003
Thiazole Orange
CID 6438345
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
9-Methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
CID 135393502
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
2,8-Dimethyl-5-((Z)-styryl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46224879
(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazole iodide
CID 16187754
Quinolinium, 1-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:3)
CID 6448746
(2Z)-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16192857
methyl 1-methyl-3-[(4-methyl-1-piperazinyl)methyl]-1H-indol-2-yl sulfide
CID 23723145
4,4-Diphenyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10688467

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 11958727) is (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is PMUWJCVZYFHUEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2S.HI/c1-4-23-18(14-13-17-10-8-9-16(3)22(17)23)15-21-24(5-2)19-11-6-7-12-20(19)25-21;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 474.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 11958727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).