(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C20H19IN2OS — CID 155530104

IUPAC(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1ccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c2c1.[I-]
InChIInChI=1S/C20H19N2OS.HI/c1-21-11-10-14(16-9-8-15(23-3)13-18(16)21)12-20-22(2)17-6-4-5-7-19(17)24-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeySQRLOXJUOJVUKI-UHFFFAOYSA-M
MW462.36 g/mol
LogP1.22
Rot. Bonds2

About (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 155530104) has the molecular formula C20H19IN2OS and a molecular weight of 462.36 g/mol. Its IUPAC name is (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID155530104
Molecular FormulaC20H19IN2OS
Molecular Weight462.36 g/mol
Exact Mass462.03
IUPAC Name(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1ccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c2c1.[I-]
InChIInChI=1S/C20H19N2OS.HI/c1-21-11-10-14(16-9-8-15(23-3)13-18(16)21)12-20-22(2)17-6-4-5-7-19(17)24-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeySQRLOXJUOJVUKI-UHFFFAOYSA-M
XLogP1.22
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Methoxy-3-thiophen-3-yl-quinoline
CID 10331922
3-Methoxypyrido[1,2-a]indole-10-carbonitrile
CID 1488983
N-butylharmine
CID 486624
Acetic acid 4-(4-methoxy-phenyl)-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazin-4-yl ester
CID 11792254
2-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 24761406
2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 24761408
1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
CID 10760342
N-Ethylharmine
CID 486623
6-Methoxy-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10475895
4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)-N,N-dimethylbutan-1-amine
CID 54575718
9-(Benzenesulfonyl)-7-methoxy-1-methylpyrido[3,4-b]indole
CID 135060517
1-(4-Fluorophenyl)sulfonyl-6-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 137633855

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 155530104) is (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is COc1ccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c2c1.[I-].
What is the InChIKey of (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is SQRLOXJUOJVUKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2OS.HI/c1-21-11-10-14(16-9-8-15(23-3)13-18(16)21)12-20-22(2)17-6-4-5-7-19(17)24-20;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 462.36 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 155530104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).