3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline

C14H11BrN2S — CID 84645769

IUPAC3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1cc(Br)c2nc(-c3cccc(N)c3)sc2c1
InChIInChI=1S/C14H11BrN2S/c1-8-5-11(15)13-12(6-8)18-14(17-13)9-3-2-4-10(16)7-9/h2-7H,16H2,1H3
InChIKeyJTTQAOVJUVJROH-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.62
Rot. Bonds1

About 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline

3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 84645769) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID84645769
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1cc(Br)c2nc(-c3cccc(N)c3)sc2c1
InChIInChI=1S/C14H11BrN2S/c1-8-5-11(15)13-12(6-8)18-14(17-13)9-3-2-4-10(16)7-9/h2-7H,16H2,1H3
InChIKeyJTTQAOVJUVJROH-UHFFFAOYSA-N
XLogP4.62
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.62
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-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
CID 84645770
5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline
CID 132593424
3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
CID 16763184
(1S)-1-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 82379127
1-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 84641537
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
3-(4-methyl-1,3-thiazol-2-yl)aniline
CID 7148568
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 107813631
4-bromo-6-methyl-2-piperidin-2-yl-1,3-benzothiazole
CID 84645394
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline (CID 84645769) is 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline is Cc1cc(Br)c2nc(-c3cccc(N)c3)sc2c1.
What is the InChIKey of 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is JTTQAOVJUVJROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-8-5-11(15)13-12(6-8)18-14(17-13)9-3-2-4-10(16)7-9/h2-7H,16H2,1H3.
What are the key properties of 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline?
3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 319.23 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 84645769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).