6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide

C18H16BrN3OS — CID 12006267

IUPAC6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
SMILESCOc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-]
InChIInChI=1S/C18H15N3OS.BrH/c1-22-14-7-8-15-16(10-14)23-18(19)21(15)11-13-5-2-4-12-6-3-9-20-17(12)13;/h2-10,19H,11H2,1H3;1H
InChIKeyWEVNGTVNNVVTSN-UHFFFAOYSA-N
MW402.32 g/mol
LogP0.38
Rot. Bonds3

About 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide

6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide (PubChem CID 12006267) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
PubChem CID12006267
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
SMILESCOc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-]
InChIInChI=1S/C18H15N3OS.BrH/c1-22-14-7-8-15-16(10-14)23-18(19)21(15)11-13-5-2-4-12-6-3-9-20-17(12)13;/h2-10,19H,11H2,1H3;1H
InChIKeyWEVNGTVNNVVTSN-UHFFFAOYSA-N
XLogP0.38
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide 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

US10251893, Cpd 6
CID 46926811
6-Methoxy-N-(3-pyridinylmethyl)-2-benzothiazolamine
CID 834526
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 162671394
6-methoxy-N-(4-(pyridin-4-yl)thiazol-2-yl)benzo[d]thiazol-2-amine
CID 7086347
5-(6-methoxybenzo[d]thiazol-2-yl)-N,N-dimethylpyridin-2-amine
CID 24757878
N-(6-methoxybenzo[d]thiazol-2-yl)-2-(4-(pyridin-4-yl)phenyl)acetamide
CID 46927440
6-(6-Methoxypyridin-3-yl)benzo[d]thiazol-2-amine
CID 51003592
US10251893, Cpd 62
CID 58447774
5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N,N-dimethylpyridin-2-amine
CID 71451945
N-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,3-benzothiazol-2-amine
CID 135156800
6-[(2-amino-4-pyridinyl)methoxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 135157043
N-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,3-benzothiazol-2-amine
CID 135157068

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide?
The IUPAC name of 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide (CID 12006267) is 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide.
What is the SMILES notation for 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide?
The canonical SMILES for 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide is COc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-].
What is the InChIKey of 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide?
The InChIKey is WEVNGTVNNVVTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS.BrH/c1-22-14-7-8-15-16(10-14)23-18(19)21(15)11-13-5-2-4-12-6-3-9-20-17(12)13;/h2-10,19H,11H2,1H3;1H.
What are the key properties of 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide?
6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide has a molecular weight of 402.32 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide is sourced from PubChem (CID 12006267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).