(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide

C16H9F3N4S — CID 6296099

IUPAC(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1cccc(C(F)(F)F)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)10-4-3-5-11(8-10)22-23-13(9-20)15-21-12-6-1-2-7-14(12)24-15/h1-8,22H/b23-13+
InChIKeyJNOXKKJQSPDODB-YDZHTSKRSA-N
MW346.34 g/mol
LogP4.65
Rot. Bonds3

About (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide

(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide (PubChem CID 6296099) has the molecular formula C16H9F3N4S and a molecular weight of 346.34 g/mol. Its IUPAC name is (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
PubChem CID6296099
Molecular FormulaC16H9F3N4S
Molecular Weight346.34 g/mol
Exact Mass346.05
IUPAC Name(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1cccc(C(F)(F)F)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)10-4-3-5-11(8-10)22-23-13(9-20)15-21-12-6-1-2-7-14(12)24-15/h1-8,22H/b23-13+
InChIKeyJNOXKKJQSPDODB-YDZHTSKRSA-N
XLogP4.65
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide 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 (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide (CID 6296099) is (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide is N#C/C(=N\Nc1cccc(C(F)(F)F)c1)c1nc2ccccc2s1.
What is the InChIKey of (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide?
The InChIKey is JNOXKKJQSPDODB-YDZHTSKRSA-N. The full InChI is InChI=1S/C16H9F3N4S/c17-16(18,19)10-4-3-5-11(8-10)22-23-13(9-20)15-21-12-6-1-2-7-14(12)24-15/h1-8,22H/b23-13+.
What are the key properties of (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide?
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide has a molecular weight of 346.34 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6296099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).