2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline

C14H11BrN2S — CID 107813631

IUPAC2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2sc(-c3ccc(Br)c(N)c3)nc2c1
InChIInChI=1S/C14H11BrN2S/c1-8-2-5-13-12(6-8)17-14(18-13)9-3-4-10(15)11(16)7-9/h2-7H,16H2,1H3
InChIKeyZFZGWNJKWPYDAN-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.62
Rot. Bonds1

About 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline

2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 107813631) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID107813631
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2sc(-c3ccc(Br)c(N)c3)nc2c1
InChIInChI=1S/C14H11BrN2S/c1-8-2-5-13-12(6-8)17-14(18-13)9-3-4-10(15)11(16)7-9/h2-7H,16H2,1H3
InChIKeyZFZGWNJKWPYDAN-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

5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 61235672
2-(2-bromophenyl)-5-methyl-1,3-benzothiazole
CID 174756621
N,N,2-trimethyl-4-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 90144970
3-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 43306267
[4-(5-methyl-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine
CID 113277609
2-bromo-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]aniline
CID 39164069
5-(5-methyl-1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
CID 64526919
4-methyl-5-(5-methyl-1,3-benzothiazol-2-yl)thiophen-2-amine
CID 43305023
5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
CID 107811559
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline (CID 107813631) is 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline is Cc1ccc2sc(-c3ccc(Br)c(N)c3)nc2c1.
What is the InChIKey of 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is ZFZGWNJKWPYDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-8-2-5-13-12(6-8)17-14(18-13)9-3-4-10(15)11(16)7-9/h2-7H,16H2,1H3.
What are the key properties of 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline?
2-bromo-5-(5-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 2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 107813631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).