N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide

C15H9Cl3N2OS — CID 1037067

IUPACN-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C15H9Cl3N2OS/c16-15(17,18)10-5-3-4-9(8-10)13(21)20-14-19-11-6-1-2-7-12(11)22-14/h1-8H,(H,19,20,21)
InChIKeyOLIGEWIXHNVIFO-UHFFFAOYSA-N
MW371.68 g/mol
LogP5.38
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide

N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide (PubChem CID 1037067) has the molecular formula C15H9Cl3N2OS and a molecular weight of 371.68 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide
PubChem CID1037067
Molecular FormulaC15H9Cl3N2OS
Molecular Weight371.68 g/mol
Exact Mass369.95
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C15H9Cl3N2OS/c16-15(17,18)10-5-3-4-9(8-10)13(21)20-14-19-11-6-1-2-7-12(11)22-14/h1-8H,(H,19,20,21)
InChIKeyOLIGEWIXHNVIFO-UHFFFAOYSA-N
XLogP5.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.68
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide 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 N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide (CID 1037067) is N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide is O=C(Nc1nc2ccccc2s1)c1cccc(C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide?
The InChIKey is OLIGEWIXHNVIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2OS/c16-15(17,18)10-5-3-4-9(8-10)13(21)20-14-19-11-6-1-2-7-12(11)22-14/h1-8H,(H,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide has a molecular weight of 371.68 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide is sourced from PubChem (CID 1037067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).