1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H16F3N3O2S — CID 46703912

IUPAC1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F3N3O2S/c24-23(25,26)16-2-1-3-18(14-16)29-22(30)28-17-6-10-20(11-7-17)31-19-8-4-15(5-9-19)21-27-12-13-32-21/h1-14H,(H2,28,29,30)
InChIKeyZFKPTLGVZXUMQI-UHFFFAOYSA-N
MW455.46 g/mol
LogP7.27
Rot. Bonds5

About 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46703912) has the molecular formula C23H16F3N3O2S and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46703912
Molecular FormulaC23H16F3N3O2S
Molecular Weight455.46 g/mol
Exact Mass455.09
IUPAC Name1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F3N3O2S/c24-23(25,26)16-2-1-3-18(14-16)29-22(30)28-17-6-10-20(11-7-17)31-19-8-4-15(5-9-19)21-27-12-13-32-21/h1-14H,(H2,28,29,30)
InChIKeyZFKPTLGVZXUMQI-UHFFFAOYSA-N
XLogP7.27
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46703912) is 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZFKPTLGVZXUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2S/c24-23(25,26)16-2-1-3-18(14-16)29-22(30)28-17-6-10-20(11-7-17)31-19-8-4-15(5-9-19)21-27-12-13-32-21/h1-14H,(H2,28,29,30).
What are the key properties of 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 455.46 g/mol, XLogP of 7.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46703912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).