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

C19H21F3N2O3S2 — CID 174492977

IUPAC1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one
SMILESCc1nc(CCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O3S2/c1-12-18(28-16(23-12)5-3-9-24-10-4-6-17(24)25)13-7-8-15(29(2,26)27)14(11-13)19(20,21)22/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyJLNGUDSBPZVOMZ-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.10
Rot. Bonds6

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

1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one (PubChem CID 174492977) has the molecular formula C19H21F3N2O3S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one
PubChem CID174492977
Molecular FormulaC19H21F3N2O3S2
Molecular Weight446.52 g/mol
Exact Mass446.09
IUPAC Name1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one
SMILESCc1nc(CCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O3S2/c1-12-18(28-16(23-12)5-3-9-24-10-4-6-17(24)25)13-7-8-15(29(2,26)27)14(11-13)19(20,21)22/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyJLNGUDSBPZVOMZ-UHFFFAOYSA-N
XLogP4.10
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one (CID 174492977) is 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one is Cc1nc(CCCN2CCCC2=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one?
The InChIKey is JLNGUDSBPZVOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S2/c1-12-18(28-16(23-12)5-3-9-24-10-4-6-17(24)25)13-7-8-15(29(2,26)27)14(11-13)19(20,21)22/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one?
1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one has a molecular weight of 446.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 174492977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).