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

C16H12F3N3O2S — CID 13269415

IUPAC1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O2S/c1-20-15(23)22-10-2-4-13(12(7-10)16(17,18)19)24-11-3-5-14-9(6-11)8-21-25-14/h2-8H,1H3,(H2,20,22,23)
InChIKeySAFGEWBRZPUNCD-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.86
Rot. Bonds3

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

1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea (PubChem CID 13269415) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea
PubChem CID13269415
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O2S/c1-20-15(23)22-10-2-4-13(12(7-10)16(17,18)19)24-11-3-5-14-9(6-11)8-21-25-14/h2-8H,1H3,(H2,20,22,23)
InChIKeySAFGEWBRZPUNCD-UHFFFAOYSA-N
XLogP4.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea (CID 13269415) is 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea is CNC(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea?
The InChIKey is SAFGEWBRZPUNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-20-15(23)22-10-2-4-13(12(7-10)16(17,18)19)24-11-3-5-14-9(6-11)8-21-25-14/h2-8H,1H3,(H2,20,22,23).
What are the key properties of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea?
1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-methylurea has a molecular weight of 367.35 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 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]-3-methylurea is sourced from PubChem (CID 13269415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).