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

C15H11F3N2S — CID 61235672

IUPAC3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
SMILESCc1ccc2sc(-c3cc(N)cc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C15H11F3N2S/c1-8-2-3-13-12(4-8)20-14(21-13)9-5-10(15(16,17)18)7-11(19)6-9/h2-7H,19H2,1H3
InChIKeyNCFBMOYEKJRWDN-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.87
Rot. Bonds1

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

3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 61235672) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
PubChem CID61235672
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
SMILESCc1ccc2sc(-c3cc(N)cc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C15H11F3N2S/c1-8-2-3-13-12(4-8)20-14(21-13)9-5-10(15(16,17)18)7-11(19)6-9/h2-7H,19H2,1H3
InChIKeyNCFBMOYEKJRWDN-UHFFFAOYSA-N
XLogP4.87
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)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 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline (CID 61235672) is 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline is Cc1ccc2sc(-c3cc(N)cc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is NCFBMOYEKJRWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c1-8-2-3-13-12(4-8)20-14(21-13)9-5-10(15(16,17)18)7-11(19)6-9/h2-7H,19H2,1H3.
What are the key properties of 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline?
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 308.33 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 61235672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).