4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane

C16H17BrN2S — CID 142943002

IUPAC4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
SMILESCC.Cc1cc(-c2nc3ccc(Br)cc3s2)ccc1N
InChIInChI=1S/C14H11BrN2S.C2H6/c1-8-6-9(2-4-11(8)16)14-17-12-5-3-10(15)7-13(12)18-14;1-2/h2-7H,16H2,1H3;1-2H3
InChIKeyWUWPFCWGQWDJOS-UHFFFAOYSA-N
MW349.30 g/mol
LogP5.64
Rot. Bonds1

About 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane

4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane (PubChem CID 142943002) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
PubChem CID142943002
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
SMILESCC.Cc1cc(-c2nc3ccc(Br)cc3s2)ccc1N
InChIInChI=1S/C14H11BrN2S.C2H6/c1-8-6-9(2-4-11(8)16)14-17-12-5-3-10(15)7-13(12)18-14;1-2/h2-7H,16H2,1H3;1-2H3
InChIKeyWUWPFCWGQWDJOS-UHFFFAOYSA-N
XLogP5.64
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.30
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 45361803
ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
CID 142942990
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole
CID 100817889
2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
CID 113461111
2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol
CID 60837711
6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole
CID 67404846
5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
CID 107811559
(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride
CID 20760355
6-bromo-2-(2,3-dihydro-1H-indol-5-yl)-1,3-benzothiazole
CID 79533596
6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
CID 102552436

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane?
The IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane (CID 142943002) is 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane.
What is the SMILES notation for 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane?
The canonical SMILES for 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane is CC.Cc1cc(-c2nc3ccc(Br)cc3s2)ccc1N.
What is the InChIKey of 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane?
The InChIKey is WUWPFCWGQWDJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S.C2H6/c1-8-6-9(2-4-11(8)16)14-17-12-5-3-10(15)7-13(12)18-14;1-2/h2-7H,16H2,1H3;1-2H3.
What are the key properties of 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane?
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane has a molecular weight of 349.30 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane is sourced from PubChem (CID 142943002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).