4-(5-methyl-1,3-benzothiazol-2-yl)aniline

C14H12N2S — CID 4568697

IUPAC4-(5-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2sc(-c3ccc(N)cc3)nc2c1
InChIInChI=1S/C14H12N2S/c1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
InChIKeyVIMAXKCCOXWKIJ-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.85
Rot. Bonds1

About 4-(5-methyl-1,3-benzothiazol-2-yl)aniline

4-(5-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 4568697) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(5-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-(5-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID4568697
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name4-(5-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2sc(-c3ccc(N)cc3)nc2c1
InChIInChI=1S/C14H12N2S/c1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
InChIKeyVIMAXKCCOXWKIJ-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'}

Analyze 4-(5-methyl-1,3-benzothiazol-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-(5-methyl-1,3-benzothiazol-2-yl)aniline (CID 4568697) is 4-(5-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-(5-methyl-1,3-benzothiazol-2-yl)aniline is Cc1ccc2sc(-c3ccc(N)cc3)nc2c1.
What is the InChIKey of 4-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is VIMAXKCCOXWKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3.
What are the key properties of 4-(5-methyl-1,3-benzothiazol-2-yl)aniline?
4-(5-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-(5-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 4568697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).