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

C14H11BrN2S — CID 84645770

IUPAC4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1cc(Br)c2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C14H11BrN2S/c1-8-6-11(15)13-12(7-8)18-14(17-13)9-2-4-10(16)5-3-9/h2-7H,16H2,1H3
InChIKeyHDKSTEZLRJAVMP-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.62
Rot. Bonds1

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

4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 84645770) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID84645770
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1cc(Br)c2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C14H11BrN2S/c1-8-6-11(15)13-12(7-8)18-14(17-13)9-2-4-10(16)5-3-9/h2-7H,16H2,1H3
InChIKeyHDKSTEZLRJAVMP-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

3-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline
CID 84645769
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol
CID 135830968
2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
CID 113461111
(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
5-(6-bromo-4,5-dimethyl-1,3-benzothiazol-2-yl)-2-chloroaniline
CID 132593424
2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 107813631
2-(4-aminophenyl)-1,3-benzothiazol-4-ol
CID 10752678
4-[2-(2-bromo-4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 107915325
4-methylaniline;trihydrofluoride
CID 70169513
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline (CID 84645770) is 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline is Cc1cc(Br)c2nc(-c3ccc(N)cc3)sc2c1.
What is the InChIKey of 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is HDKSTEZLRJAVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-8-6-11(15)13-12(7-8)18-14(17-13)9-2-4-10(16)5-3-9/h2-7H,16H2,1H3.
What are the key properties of 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline?
4-(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 4-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 84645770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).