3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea

C18H15ClF3N3O2S — CID 4236059

IUPAC3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C18H15ClF3N3O2S/c1-11-10-23-17(28-11)25(16(26)24-13-4-2-12(19)3-5-13)14-6-8-15(9-7-14)27-18(20,21)22/h2-9,11H,10H2,1H3,(H,24,26)
InChIKeyWRQLQQTZVZPNHM-UHFFFAOYSA-N
MW429.85 g/mol
LogP5.77
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea

3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 4236059) has the molecular formula C18H15ClF3N3O2S and a molecular weight of 429.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea
PubChem CID4236059
Molecular FormulaC18H15ClF3N3O2S
Molecular Weight429.85 g/mol
Exact Mass429.05
IUPAC Name3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C18H15ClF3N3O2S/c1-11-10-23-17(28-11)25(16(26)24-13-4-2-12(19)3-5-13)14-6-8-15(9-7-14)27-18(20,21)22/h2-9,11H,10H2,1H3,(H,24,26)
InChIKeyWRQLQQTZVZPNHM-UHFFFAOYSA-N
XLogP5.77
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.85
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea (CID 4236059) is 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea is CC1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)S1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WRQLQQTZVZPNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2S/c1-11-10-23-17(28-11)25(16(26)24-13-4-2-12(19)3-5-13)14-6-8-15(9-7-14)27-18(20,21)22/h2-9,11H,10H2,1H3,(H,24,26).
What are the key properties of 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea?
3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 429.85 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 4236059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).