N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine

C18H16N3S+ — CID 8567991

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine
SMILESCN(Cc1nc2ccccc2s1)c1ccc2ccccc2[nH+]1
InChIInChI=1S/C18H15N3S/c1-21(12-18-20-15-8-4-5-9-16(15)22-18)17-11-10-13-6-2-3-7-14(13)19-17/h2-11H,12H2,1H3/p+1
InChIKeyFLMLOZAXUKUFQF-UHFFFAOYSA-O
MW306.41 g/mol
LogP3.90
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine

N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine (PubChem CID 8567991) has the molecular formula C18H16N3S+ and a molecular weight of 306.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine
PubChem CID8567991
Molecular FormulaC18H16N3S+
Molecular Weight306.41 g/mol
Exact Mass306.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine
SMILESCN(Cc1nc2ccccc2s1)c1ccc2ccccc2[nH+]1
InChIInChI=1S/C18H15N3S/c1-21(12-18-20-15-8-4-5-9-16(15)22-18)17-11-10-13-6-2-3-7-14(13)19-17/h2-11H,12H2,1H3/p+1
InChIKeyFLMLOZAXUKUFQF-UHFFFAOYSA-O
XLogP3.90
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine 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

6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide
CID 8568042
N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinoxalin-2-amine
CID 33373467
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
N-(1,3-benzothiazol-2-ylmethyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 8567987

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine (CID 8567991) is N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine is CN(Cc1nc2ccccc2s1)c1ccc2ccccc2[nH+]1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine?
The InChIKey is FLMLOZAXUKUFQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3S/c1-21(12-18-20-15-8-4-5-9-16(15)22-18)17-11-10-13-6-2-3-7-14(13)19-17/h2-11H,12H2,1H3/p+1.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine?
N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine has a molecular weight of 306.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine is sourced from PubChem (CID 8567991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).