3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea

C17H14F3N3O2S — CID 13269417

IUPAC3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O2S/c1-23(2)16(24)22-11-3-5-14(13(8-11)17(18,19)20)25-12-4-6-15-10(7-12)9-21-26-15/h3-9H,1-2H3,(H,22,24)
InChIKeyPCFRZRBUVAEQKG-UHFFFAOYSA-N
MW381.38 g/mol
LogP5.20
Rot. Bonds3

About 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea

3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea (PubChem CID 13269417) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
PubChem CID13269417
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O2S/c1-23(2)16(24)22-11-3-5-14(13(8-11)17(18,19)20)25-12-4-6-15-10(7-12)9-21-26-15/h3-9H,1-2H3,(H,22,24)
InChIKeyPCFRZRBUVAEQKG-UHFFFAOYSA-N
XLogP5.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea (CID 13269417) is 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea?
The InChIKey is PCFRZRBUVAEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-23(2)16(24)22-11-3-5-14(13(8-11)17(18,19)20)25-12-4-6-15-10(7-12)9-21-26-15/h3-9H,1-2H3,(H,22,24).
What are the key properties of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea?
3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea has a molecular weight of 381.38 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 13269417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).