2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone

C21H22F3NO4S — CID 122330845

IUPAC2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCOc1cc(OC)c(C2SCCN2C(=O)Cc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C21H22F3NO4S/c1-27-16-12-18(29-3)17(28-2)11-15(16)20-25(8-9-30-20)19(26)10-13-4-6-14(7-5-13)21(22,23)24/h4-7,11-12,20H,8-10H2,1-3H3
InChIKeyLVMGXNNJNDWWGC-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.55
Rot. Bonds6

About 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone

2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone (PubChem CID 122330845) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
PubChem CID122330845
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCOc1cc(OC)c(C2SCCN2C(=O)Cc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C21H22F3NO4S/c1-27-16-12-18(29-3)17(28-2)11-15(16)20-25(8-9-30-20)19(26)10-13-4-6-14(7-5-13)21(22,23)24/h4-7,11-12,20H,8-10H2,1-3H3
InChIKeyLVMGXNNJNDWWGC-UHFFFAOYSA-N
XLogP4.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone (CID 122330845) is 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone is COc1cc(OC)c(C2SCCN2C(=O)Cc2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is LVMGXNNJNDWWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-27-16-12-18(29-3)17(28-2)11-15(16)20-25(8-9-30-20)19(26)10-13-4-6-14(7-5-13)21(22,23)24/h4-7,11-12,20H,8-10H2,1-3H3.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone?
2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 441.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 122330845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).