1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate

C23H22F3NO2S — CID 21051239

IUPAC1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate
SMILESCCC(OC(=O)C(C)c1ccccc1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C23H22F3NO2S/c1-4-19(29-22(28)14(2)16-8-6-5-7-9-16)20-15(3)27-21(30-20)17-10-12-18(13-11-17)23(24,25)26/h5-14,19H,4H2,1-3H3
InChIKeyZVUXPUXMYAPYNR-UHFFFAOYSA-N
MW433.50 g/mol
LogP6.94
Rot. Bonds6

About 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate

1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate (PubChem CID 21051239) has the molecular formula C23H22F3NO2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate.

Molecular Properties

Compound Name1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate
PubChem CID21051239
Molecular FormulaC23H22F3NO2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate
SMILESCCC(OC(=O)C(C)c1ccccc1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C23H22F3NO2S/c1-4-19(29-22(28)14(2)16-8-6-5-7-9-16)20-15(3)27-21(30-20)17-10-12-18(13-11-17)23(24,25)26/h5-14,19H,4H2,1-3H3
InChIKeyZVUXPUXMYAPYNR-UHFFFAOYSA-N
XLogP6.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 141167706
1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanol
CID 22647631
(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanol
CID 58697769
2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid
CID 10228377
ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate
CID 10281453
4-methyl-5-(1-nitrosoethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 162549290
ethane;1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-1-ol
CID 143433872
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenyl]methanimine
CID 162604993
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507
2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
CID 59193101
(2R)-2-[[(1S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]amino]butanamide
CID 95624526

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate?
The IUPAC name of 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate (CID 21051239) is 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate.
What is the SMILES notation for 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate?
The canonical SMILES for 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate is CCC(OC(=O)C(C)c1ccccc1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate?
The InChIKey is ZVUXPUXMYAPYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2S/c1-4-19(29-22(28)14(2)16-8-6-5-7-9-16)20-15(3)27-21(30-20)17-10-12-18(13-11-17)23(24,25)26/h5-14,19H,4H2,1-3H3.
What are the key properties of 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate?
1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate has a molecular weight of 433.50 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl 2-phenylpropanoate is sourced from PubChem (CID 21051239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).