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

C19H19F3N4O3S — CID 144830271

IUPACacetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
SMILESCC=O.CNC(C)/C=C/c1cnc(Oc2ccc3nc(C(F)(F)F)sc3c2O)cn1
InChIInChI=1S/C17H15F3N4O2S.C2H4O/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;1-2-3/h3-9,21,25H,1-2H3;2H,1H3/b4-3+;
InChIKeyFKGUILWYKCIMFA-BJILWQEISA-N
MW440.45 g/mol
LogP4.43
Rot. Bonds5

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

acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol (PubChem CID 144830271) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Nameacetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
PubChem CID144830271
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Nameacetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
SMILESCC=O.CNC(C)/C=C/c1cnc(Oc2ccc3nc(C(F)(F)F)sc3c2O)cn1
InChIInChI=1S/C17H15F3N4O2S.C2H4O/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;1-2-3/h3-9,21,25H,1-2H3;2H,1H3/b4-3+;
InChIKeyFKGUILWYKCIMFA-BJILWQEISA-N
XLogP4.43
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetaldehyde;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 acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The IUPAC name of acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol (CID 144830271) is acetaldehyde;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 acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The canonical SMILES for acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol is CC=O.CNC(C)/C=C/c1cnc(Oc2ccc3nc(C(F)(F)F)sc3c2O)cn1.
What is the InChIKey of acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
The InChIKey is FKGUILWYKCIMFA-BJILWQEISA-N. The full InChI is InChI=1S/C17H15F3N4O2S.C2H4O/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;1-2-3/h3-9,21,25H,1-2H3;2H,1H3/b4-3+;.
What are the key properties of acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol?
acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol has a molecular weight of 440.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;6-[5-[(E)-3-(methylamino)but-1-enyl]pyrazin-2-yl]oxy-2-(trifluoromethyl)-1,3-benzothiazol-7-ol is sourced from PubChem (CID 144830271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).