4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole

C19H13F6NO2S2 — CID 2742506

IUPAC4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C19H13F6NO2S2/c20-18(21,22)14-6-4-13(5-7-14)16-9-29-17(26-16)11-30(27,28)10-12-2-1-3-15(8-12)19(23,24)25/h1-9H,10-11H2
InChIKeyHKIDQCKCIISZOK-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.96
Rot. Bonds5

About 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole

4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 2742506) has the molecular formula C19H13F6NO2S2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID2742506
Molecular FormulaC19H13F6NO2S2
Molecular Weight465.44 g/mol
Exact Mass465.03
IUPAC Name4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C19H13F6NO2S2/c20-18(21,22)14-6-4-13(5-7-14)16-9-29-17(26-16)11-30(27,28)10-12-2-1-3-15(8-12)19(23,24)25/h1-9H,10-11H2
InChIKeyHKIDQCKCIISZOK-UHFFFAOYSA-N
XLogP5.96
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-4-(4-methylphenyl)-1,3-thiazole
CID 667561
2-(Tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole
CID 2742537
4-(2,4-Dimethylphenyl)-2-methyl-1,3-thiazole
CID 2798044
5-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-2-methyl-thiazole
CID 10154719
2-(Trifluoromethyl)-4-(4-fluorophenyl)-5-[4-(methylsulfonyl)phenyl]thiazole
CID 10157862
4-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)-2-methylthiazole
CID 10172237
2-(Trifluoromethyl)-4-[4-(methylsulfonyl)phenyl]-5-(4-fluorophenyl)thiazole
CID 10294458
2-Ethyl-4-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-thiazole
CID 22911810
N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
CID 118362921
4-(1-Adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2747365
2,5-difluoro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 7518696
2-(2,3-Difluorophenyl)-4-phenyl-1,3-thiazole
CID 71459803

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole (CID 2742506) is 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole is O=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is HKIDQCKCIISZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6NO2S2/c20-18(21,22)14-6-4-13(5-7-14)16-9-29-17(26-16)11-30(27,28)10-12-2-1-3-15(8-12)19(23,24)25/h1-9H,10-11H2.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 465.44 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 2742506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).