6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol

C17H15F3N4O2S — CID 144830272

IUPAC6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
SMILESCNC(C)/C=C/c1cnc(Oc2ccc3nc(C(F)(F)F)sc3c2O)cn1
InChIInChI=1S/C17H15F3N4O2S/c1-9(21-2)3-4-10-7-23-13(8-22-10)26-12-6-5-11-15(14(12)25)27-16(24-11)17(18,19)20/h3-9,21,25H,1-2H3/b4-3+
InChIKeyKKUDNGBYQGZPOF-ONEGZZNKSA-N
MW396.39 g/mol
LogP4.22
Rot. Bonds5

About 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol

6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol (PubChem CID 144830272) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
PubChem CID144830272
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
SMILESCNC(C)/C=C/c1cnc(Oc2ccc3nc(C(F)(F)F)sc3c2O)cn1
InChIInChI=1S/C17H15F3N4O2S/c1-9(21-2)3-4-10-7-23-13(8-22-10)26-12-6-5-11-15(14(12)25)27-16(24-11)17(18,19)20/h3-9,21,25H,1-2H3/b4-3+
InChIKeyKKUDNGBYQGZPOF-ONEGZZNKSA-N
XLogP4.22
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol 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 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The IUPAC name of 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol (CID 144830272) is 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol.
What is the SMILES notation for 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The canonical SMILES for 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol is CNC(C)/C=C/c1cnc(Oc2ccc3nc(C(F)(F)F)sc3c2O)cn1.
What is the InChIKey of 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The InChIKey is KKUDNGBYQGZPOF-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-9(21-2)3-4-10-7-23-13(8-22-10)26-12-6-5-11-15(14(12)25)27-16(24-11)17(18,19)20/h3-9,21,25H,1-2H3/b4-3+.
What are the key properties of 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol has a molecular weight of 396.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol is sourced from PubChem (CID 144830272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).