5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C18H22F3N3O2S — CID 42816175

IUPAC5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESCC1SC(c2ccc(C(F)(F)F)cc2)N(CC(=O)N2CCN(C)CC2)C1=O
InChIInChI=1S/C18H22F3N3O2S/c1-12-16(26)24(11-15(25)23-9-7-22(2)8-10-23)17(27-12)13-3-5-14(6-4-13)18(19,20)21/h3-6,12,17H,7-11H2,1-2H3
InChIKeyJTVXZPGYCKDFOB-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.44
Rot. Bonds3

About 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 42816175) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID42816175
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC Name5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESCC1SC(c2ccc(C(F)(F)F)cc2)N(CC(=O)N2CCN(C)CC2)C1=O
InChIInChI=1S/C18H22F3N3O2S/c1-12-16(26)24(11-15(25)23-9-7-22(2)8-10-23)17(27-12)13-3-5-14(6-4-13)18(19,20)21/h3-6,12,17H,7-11H2,1-2H3
InChIKeyJTVXZPGYCKDFOB-UHFFFAOYSA-N
XLogP2.44
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 42816175) is 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is CC1SC(c2ccc(C(F)(F)F)cc2)N(CC(=O)N2CCN(C)CC2)C1=O.
What is the InChIKey of 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is JTVXZPGYCKDFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-12-16(26)24(11-15(25)23-9-7-22(2)8-10-23)17(27-12)13-3-5-14(6-4-13)18(19,20)21/h3-6,12,17H,7-11H2,1-2H3.
What are the key properties of 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 401.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 42816175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).