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

C17H11ClF3N3OS — CID 2726959

IUPAC1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H11ClF3N3OS/c18-12-5-7-13(8-6-12)22-16(25)24-14-9-26-15(23-14)10-1-3-11(4-2-10)17(19,20)21/h1-9H,(H2,22,24,25)
InChIKeyMFSCSVBDDLAACN-UHFFFAOYSA-N
MW397.81 g/mol
LogP6.13
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea (PubChem CID 2726959) has the molecular formula C17H11ClF3N3OS and a molecular weight of 397.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea
PubChem CID2726959
Molecular FormulaC17H11ClF3N3OS
Molecular Weight397.81 g/mol
Exact Mass397.03
IUPAC Name1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H11ClF3N3OS/c18-12-5-7-13(8-6-12)22-16(25)24-14-9-26-15(23-14)10-1-3-11(4-2-10)17(19,20)21/h1-9H,(H2,22,24,25)
InChIKeyMFSCSVBDDLAACN-UHFFFAOYSA-N
XLogP6.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea (CID 2726959) is 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea?
The InChIKey is MFSCSVBDDLAACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3OS/c18-12-5-7-13(8-6-12)22-16(25)24-14-9-26-15(23-14)10-1-3-11(4-2-10)17(19,20)21/h1-9H,(H2,22,24,25).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea?
1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea has a molecular weight of 397.81 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 2726959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).