(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid

C18H12F3NO2S — CID 6523285

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cccc(C(F)(F)F)c1)c1nc2ccccc2s1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)13-5-3-4-11(9-13)8-12(10-16(23)24)17-22-14-6-1-2-7-15(14)25-17/h1-9H,10H2,(H,23,24)/b12-8+
InChIKeyXMXKKWADIJQJPY-XYOKQWHBSA-N
MW363.36 g/mol
LogP5.33
Rot. Bonds4

About (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid (PubChem CID 6523285) has the molecular formula C18H12F3NO2S and a molecular weight of 363.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid
PubChem CID6523285
Molecular FormulaC18H12F3NO2S
Molecular Weight363.36 g/mol
Exact Mass363.05
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cccc(C(F)(F)F)c1)c1nc2ccccc2s1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)13-5-3-4-11(9-13)8-12(10-16(23)24)17-22-14-6-1-2-7-15(14)25-17/h1-9H,10H2,(H,23,24)/b12-8+
InChIKeyXMXKKWADIJQJPY-XYOKQWHBSA-N
XLogP5.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid 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 (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid (CID 6523285) is (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid is O=C(O)C/C(=C\c1cccc(C(F)(F)F)c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid?
The InChIKey is XMXKKWADIJQJPY-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H12F3NO2S/c19-18(20,21)13-5-3-4-11(9-13)8-12(10-16(23)24)17-22-14-6-1-2-7-15(14)25-17/h1-9H,10H2,(H,23,24)/b12-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid has a molecular weight of 363.36 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]but-3-enoic acid is sourced from PubChem (CID 6523285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).