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

C14H12N2S — CID 7087

IUPAC4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
InChIKeyXRTJYEIMLZALBD-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.85
Rot. Bonds1

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

4-(6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 7087) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID7087
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
InChIKeyXRTJYEIMLZALBD-UHFFFAOYSA-N
XLogP3.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.85
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

N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
2-Amino-6-methylbenzothiazole
CID 17335
7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-
CID 174223
2-(4-Aminophenyl)benzothiazole
CID 234475
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
Thioflavin T
CID 16953
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
2-Amino-4-methylbenzothiazole
CID 15132
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 396813
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-(6-methyl-1,3-benzothiazol-2-yl)aniline (CID 7087) is 4-(6-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-(6-methyl-1,3-benzothiazol-2-yl)aniline is Cc1ccc2nc(-c3ccc(N)cc3)sc2c1.
What is the InChIKey of 4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is XRTJYEIMLZALBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3.
What are the key properties of 4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
4-(6-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 240.33 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 7087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).