1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea

C26H18ClF6N3O3S — CID 59459510

IUPAC1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESO=C(Nc1ncc(Cl)s1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H18ClF6N3O3S/c27-21-15-34-23(40-21)35-22(37)36-24(14-16-6-2-1-3-7-16,17-8-4-10-19(12-17)38-25(28,29)30)18-9-5-11-20(13-18)39-26(31,32)33/h1-13,15H,14H2,(H2,34,35,36,37)
InChIKeyQHHAYRUEPDECKT-UHFFFAOYSA-N
MW601.96 g/mol
LogP7.90
Rot. Bonds8

About 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea

1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 59459510) has the molecular formula C26H18ClF6N3O3S and a molecular weight of 601.96 g/mol. Its IUPAC name is 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID59459510
Molecular FormulaC26H18ClF6N3O3S
Molecular Weight601.96 g/mol
Exact Mass601.07
IUPAC Name1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESO=C(Nc1ncc(Cl)s1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H18ClF6N3O3S/c27-21-15-34-23(40-21)35-22(37)36-24(14-16-6-2-1-3-7-16,17-8-4-10-19(12-17)38-25(28,29)30)18-9-5-11-20(13-18)39-26(31,32)33/h1-13,15H,14H2,(H2,34,35,36,37)
InChIKeyQHHAYRUEPDECKT-UHFFFAOYSA-N
XLogP7.90
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.96
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (CID 59459510) is 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is O=C(Nc1ncc(Cl)s1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is QHHAYRUEPDECKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF6N3O3S/c27-21-15-34-23(40-21)35-22(37)36-24(14-16-6-2-1-3-7-16,17-8-4-10-19(12-17)38-25(28,29)30)18-9-5-11-20(13-18)39-26(31,32)33/h1-13,15H,14H2,(H2,34,35,36,37).
What are the key properties of 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 601.96 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 59459510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).