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

C23H15ClF3N3O2S — CID 46703757

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H15ClF3N3O2S/c24-20-10-5-16(13-19(20)23(25,26)27)30-22(31)29-15-3-8-18(9-4-15)32-17-6-1-14(2-7-17)21-28-11-12-33-21/h1-13H,(H2,29,30,31)
InChIKeyCSIWKRXSOGBYDS-UHFFFAOYSA-N
MW489.91 g/mol
LogP7.92
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea (PubChem CID 46703757) has the molecular formula C23H15ClF3N3O2S and a molecular weight of 489.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
PubChem CID46703757
Molecular FormulaC23H15ClF3N3O2S
Molecular Weight489.91 g/mol
Exact Mass489.05
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H15ClF3N3O2S/c24-20-10-5-16(13-19(20)23(25,26)27)30-22(31)29-15-3-8-18(9-4-15)32-17-6-1-14(2-7-17)21-28-11-12-33-21/h1-13H,(H2,29,30,31)
InChIKeyCSIWKRXSOGBYDS-UHFFFAOYSA-N
XLogP7.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea (CID 46703757) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea is O=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The InChIKey is CSIWKRXSOGBYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2S/c24-20-10-5-16(13-19(20)23(25,26)27)30-22(31)29-15-3-8-18(9-4-15)32-17-6-1-14(2-7-17)21-28-11-12-33-21/h1-13H,(H2,29,30,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea has a molecular weight of 489.91 g/mol, XLogP of 7.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea is sourced from PubChem (CID 46703757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).