3-(1,3-benzothiazol-2-yl)-2-methylaniline

C14H12N2S — CID 721019

IUPAC3-(1,3-benzothiazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C14H12N2S/c1-9-10(5-4-6-11(9)15)14-16-12-7-2-3-8-13(12)17-14/h2-8H,15H2,1H3
InChIKeyBJDZJFVKBZFUDI-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.85
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-2-methylaniline

3-(1,3-benzothiazol-2-yl)-2-methylaniline (PubChem CID 721019) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-methylaniline
PubChem CID721019
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C14H12N2S/c1-9-10(5-4-6-11(9)15)14-16-12-7-2-3-8-13(12)17-14/h2-8H,15H2,1H3
InChIKeyBJDZJFVKBZFUDI-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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methylaniline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methylaniline (CID 721019) is 3-(1,3-benzothiazol-2-yl)-2-methylaniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-methylaniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-methylaniline is Cc1c(N)cccc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-methylaniline?
The InChIKey is BJDZJFVKBZFUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-9-10(5-4-6-11(9)15)14-16-12-7-2-3-8-13(12)17-14/h2-8H,15H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-methylaniline?
3-(1,3-benzothiazol-2-yl)-2-methylaniline 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 3-(1,3-benzothiazol-2-yl)-2-methylaniline is sourced from PubChem (CID 721019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).