1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea

C23H15BrF3N3O2S — CID 46704065

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C23H15BrF3N3O2S/c24-16-11-15(23(25,26)27)12-18(13-16)30-22(31)29-17-3-7-20(8-4-17)32-19-5-1-14(2-6-19)21-28-9-10-33-21/h1-13H,(H2,29,30,31)
InChIKeyAKPVTBBSVYWSOY-UHFFFAOYSA-N
MW534.36 g/mol
LogP8.03
Rot. Bonds5

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea

1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea (PubChem CID 46704065) has the molecular formula C23H15BrF3N3O2S and a molecular weight of 534.36 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
PubChem CID46704065
Molecular FormulaC23H15BrF3N3O2S
Molecular Weight534.36 g/mol
Exact Mass533.00
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C23H15BrF3N3O2S/c24-16-11-15(23(25,26)27)12-18(13-16)30-22(31)29-17-3-7-20(8-4-17)32-19-5-1-14(2-6-19)21-28-9-10-33-21/h1-13H,(H2,29,30,31)
InChIKeyAKPVTBBSVYWSOY-UHFFFAOYSA-N
XLogP8.03
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]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-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea (CID 46704065) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea is O=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The InChIKey is AKPVTBBSVYWSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3N3O2S/c24-16-11-15(23(25,26)27)12-18(13-16)30-22(31)29-17-3-7-20(8-4-17)32-19-5-1-14(2-6-19)21-28-9-10-33-21/h1-13H,(H2,29,30,31).
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea has a molecular weight of 534.36 g/mol, XLogP of 8.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea is sourced from PubChem (CID 46704065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).