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

C12H12BrF3N2OS — CID 3076406

IUPAC3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC=C
InChIInChI=1S/C12H11F3N2OS.BrH/c1-2-3-6-17-9-5-4-8(18-12(13,14)15)7-10(9)19-11(17)16;/h2,4-5,7,16H,1,3,6H2;1H/b16-11-;
InChIKeyQBJZZPKTRQTDRI-MWVRIADDSA-N
MW369.21 g/mol
LogP4.23
Rot. Bonds4

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

3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide (PubChem CID 3076406) has the molecular formula C12H12BrF3N2OS and a molecular weight of 369.21 g/mol. Its IUPAC name is 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide
PubChem CID3076406
Molecular FormulaC12H12BrF3N2OS
Molecular Weight369.21 g/mol
Exact Mass367.98
IUPAC Name3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC=C
InChIInChI=1S/C12H11F3N2OS.BrH/c1-2-3-6-17-9-5-4-8(18-12(13,14)15)7-10(9)19-11(17)16;/h2,4-5,7,16H,1,3,6H2;1H/b16-11-;
InChIKeyQBJZZPKTRQTDRI-MWVRIADDSA-N
XLogP4.23
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide?
The IUPAC name of 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide (CID 3076406) is 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide?
The canonical SMILES for 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide is Br.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCC=C.
What is the InChIKey of 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide?
The InChIKey is QBJZZPKTRQTDRI-MWVRIADDSA-N. The full InChI is InChI=1S/C12H11F3N2OS.BrH/c1-2-3-6-17-9-5-4-8(18-12(13,14)15)7-10(9)19-11(17)16;/h2,4-5,7,16H,1,3,6H2;1H/b16-11-;.
What are the key properties of 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide?
3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide has a molecular weight of 369.21 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrobromide is sourced from PubChem (CID 3076406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).