1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea

C21H20F3N3O2S — CID 70516172

IUPAC1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea
SMILESC=C(C)CNC(=O)N(CC)c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O2S/c1-4-27(20(28)25-11-13(2)3)15-5-7-18(17(10-15)21(22,23)24)29-16-6-8-19-14(9-16)12-26-30-19/h5-10,12H,2,4,11H2,1,3H3,(H,25,28)
InChIKeyOAKJHLNOZUWZPT-UHFFFAOYSA-N
MW435.47 g/mol
LogP6.22
Rot. Bonds6

About 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea

1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea (PubChem CID 70516172) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea
PubChem CID70516172
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea
SMILESC=C(C)CNC(=O)N(CC)c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O2S/c1-4-27(20(28)25-11-13(2)3)15-5-7-18(17(10-15)21(22,23)24)29-16-6-8-19-14(9-16)12-26-30-19/h5-10,12H,2,4,11H2,1,3H3,(H,25,28)
InChIKeyOAKJHLNOZUWZPT-UHFFFAOYSA-N
XLogP6.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 56.22
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 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea?
The IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea (CID 70516172) is 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea?
The canonical SMILES for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea is C=C(C)CNC(=O)N(CC)c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea?
The InChIKey is OAKJHLNOZUWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-4-27(20(28)25-11-13(2)3)15-5-7-18(17(10-15)21(22,23)24)29-16-6-8-19-14(9-16)12-26-30-19/h5-10,12H,2,4,11H2,1,3H3,(H,25,28).
What are the key properties of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea?
1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea has a molecular weight of 435.47 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 70516172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).