3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide

C11H10BrF3N2OS — CID 3076404

IUPAC3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC=C
InChIInChI=1S/C11H9F3N2OS.BrH/c1-2-5-16-8-4-3-7(17-11(12,13)14)6-9(8)18-10(16)15;/h2-4,6,15H,1,5H2;1H/b15-10-;
InChIKeyDLKUPWYIFLDZHM-AZJSCORLSA-N
MW355.18 g/mol
LogP3.84
Rot. Bonds3

About 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide

3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide (PubChem CID 3076404) has the molecular formula C11H10BrF3N2OS and a molecular weight of 355.18 g/mol. Its IUPAC name is 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide
PubChem CID3076404
Molecular FormulaC11H10BrF3N2OS
Molecular Weight355.18 g/mol
Exact Mass353.96
IUPAC Name3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC=C
InChIInChI=1S/C11H9F3N2OS.BrH/c1-2-5-16-8-4-3-7(17-11(12,13)14)6-9(8)18-10(16)15;/h2-4,6,15H,1,5H2;1H/b15-10-;
InChIKeyDLKUPWYIFLDZHM-AZJSCORLSA-N
XLogP3.84
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide 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-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide?
The IUPAC name of 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide (CID 3076404) is 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide?
The canonical SMILES for 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide is Br.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CC=C.
What is the InChIKey of 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide?
The InChIKey is DLKUPWYIFLDZHM-AZJSCORLSA-N. The full InChI is InChI=1S/C11H9F3N2OS.BrH/c1-2-5-16-8-4-3-7(17-11(12,13)14)6-9(8)18-10(16)15;/h2-4,6,15H,1,5H2;1H/b15-10-;.
What are the key properties of 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide?
3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide has a molecular weight of 355.18 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide is sourced from PubChem (CID 3076404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).