1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea

C19H18F3N3O2S — CID 70520914

IUPAC1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea
SMILESCCN(CC)C(=O)Nc1c(Oc2ccccc2C(F)(F)F)ccc2sncc12
InChIInChI=1S/C19H18F3N3O2S/c1-3-25(4-2)18(26)24-17-12-11-23-28-16(12)10-9-15(17)27-14-8-6-5-7-13(14)19(20,21)22/h5-11H,3-4H2,1-2H3,(H,24,26)
InChIKeyGUTXKOYBZSVETB-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.98
Rot. Bonds5

About 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea

1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea (PubChem CID 70520914) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea
PubChem CID70520914
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea
SMILESCCN(CC)C(=O)Nc1c(Oc2ccccc2C(F)(F)F)ccc2sncc12
InChIInChI=1S/C19H18F3N3O2S/c1-3-25(4-2)18(26)24-17-12-11-23-28-16(12)10-9-15(17)27-14-8-6-5-7-13(14)19(20,21)22/h5-11H,3-4H2,1-2H3,(H,24,26)
InChIKeyGUTXKOYBZSVETB-UHFFFAOYSA-N
XLogP5.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea 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 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea?
The IUPAC name of 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea (CID 70520914) is 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea.
What is the SMILES notation for 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea?
The canonical SMILES for 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea is CCN(CC)C(=O)Nc1c(Oc2ccccc2C(F)(F)F)ccc2sncc12.
What is the InChIKey of 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea?
The InChIKey is GUTXKOYBZSVETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-3-25(4-2)18(26)24-17-12-11-23-28-16(12)10-9-15(17)27-14-8-6-5-7-13(14)19(20,21)22/h5-11H,3-4H2,1-2H3,(H,24,26).
What are the key properties of 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea?
1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea has a molecular weight of 409.43 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea is sourced from PubChem (CID 70520914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).