(2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C19H16ClIN2S — CID 155531562

IUPAC(2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc[n+](C)c3ccc(Cl)cc23)Sc2ccccc21.[I-]
InChIInChI=1S/C19H16ClN2S.HI/c1-21-10-9-13(15-12-14(20)7-8-16(15)21)11-19-22(2)17-5-3-4-6-18(17)23-19;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyXLMRXBLGJWDZQG-UHFFFAOYSA-M
MW466.78 g/mol
LogP1.86
Rot. Bonds1

About (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 155531562) has the molecular formula C19H16ClIN2S and a molecular weight of 466.78 g/mol. Its IUPAC name is (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID155531562
Molecular FormulaC19H16ClIN2S
Molecular Weight466.78 g/mol
Exact Mass465.98
IUPAC Name(2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc[n+](C)c3ccc(Cl)cc23)Sc2ccccc21.[I-]
InChIInChI=1S/C19H16ClN2S.HI/c1-21-10-9-13(15-12-14(20)7-8-16(15)21)11-19-22(2)17-5-3-4-6-18(17)23-19;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyXLMRXBLGJWDZQG-UHFFFAOYSA-M
XLogP1.86
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.78
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Thiazole Orange
CID 6438345
Dorastine
CID 30530
(2Z)-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16192857
2-(8-Chloro-2,3-dihydro[1,4]thiazino[2,3,4-hi]indol-6-yl)-1-ethanamine
CID 10332474
5-Chloro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15648963
(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazole iodide
CID 16187754
(2Z)-3-butyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 16188269
4,4-Diphenyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10688467
(2Z)-2-[(1-ethyl-8-methyl-2-quinolin-1-iumyl)methylidene]-3-methyl-1,3-benzothiazole;iodide
CID 5767654
5-Chloro-3-(1-methyl-piperidin-4-ylsulfanyl)-1H-indole
CID 10107737
[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-ylmethyl]-dimethyl-amine
CID 10518508
{3-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-propyl}-dimethyl-amine
CID 10544460

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 155531562) is (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is CN1/C(=C/c2cc[n+](C)c3ccc(Cl)cc23)Sc2ccccc21.[I-].
What is the InChIKey of (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is XLMRXBLGJWDZQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClN2S.HI/c1-21-10-9-13(15-12-14(20)7-8-16(15)21)11-19-22(2)17-5-3-4-6-18(17)23-19;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 466.78 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 155531562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).