(2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C19H16ClIN2S — CID 155536338

IUPAC(2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc[n+](C)c3cccc(Cl)c23)Sc2ccccc21.[I-]
InChIInChI=1S/C19H16ClN2S.HI/c1-21-11-10-13(19-14(20)6-5-8-16(19)21)12-18-22(2)15-7-3-4-9-17(15)23-18;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyPNTKILVYWIJAID-UHFFFAOYSA-M
MW466.78 g/mol
LogP1.86
Rot. Bonds1

About (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 155536338) has the molecular formula C19H16ClIN2S and a molecular weight of 466.78 g/mol. Its IUPAC name is (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID155536338
Molecular FormulaC19H16ClIN2S
Molecular Weight466.78 g/mol
Exact Mass465.98
IUPAC Name(2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc[n+](C)c3cccc(Cl)c23)Sc2ccccc21.[I-]
InChIInChI=1S/C19H16ClN2S.HI/c1-21-11-10-13(19-14(20)6-5-8-16(19)21)12-18-22(2)15-7-3-4-9-17(15)23-18;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyPNTKILVYWIJAID-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
(2Z)-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16192857
(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
1-Ethyl-2-(3-ethyl-3H-benzothiazol-2-ylidenemethyl)-6-methyl-quinolinium
CID 12004724
5-(7-chloroquinolin-4-yl)sulfanyl-N,N-diethylpentan-1-amine
CID 24881540
Thiazole orange iodide [MI]
CID 134109512
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile
CID 162661902
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole
CID 162666343
6-Chloro-4,4-diphenyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10499621

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 155536338) is (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is CN1/C(=C/c2cc[n+](C)c3cccc(Cl)c23)Sc2ccccc21.[I-].
What is the InChIKey of (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is PNTKILVYWIJAID-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClN2S.HI/c1-21-11-10-13(19-14(20)6-5-8-16(19)21)12-18-22(2)15-7-3-4-9-17(15)23-18;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(5-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-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 155536338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).