(4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C21H19F3N2O2S — CID 162573931

IUPAC(4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(C(F)(F)F)cc3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1
InChIInChI=1S/C21H19F3N2O2S/c1-11(15-9-19(27)25-10-15)28-18-8-14(7-17-20(18)29-12(2)26-17)13-3-5-16(6-4-13)21(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,25,27)/t11-,15-/m1/s1
InChIKeyLPPONZXIUBVWRY-IAQYHMDHSA-N
MW420.46 g/mol
LogP5.19
Rot. Bonds4

About (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 162573931) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID162573931
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name(4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(C(F)(F)F)cc3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1
InChIInChI=1S/C21H19F3N2O2S/c1-11(15-9-19(27)25-10-15)28-18-8-14(7-17-20(18)29-12(2)26-17)13-3-5-16(6-4-13)21(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,25,27)/t11-,15-/m1/s1
InChIKeyLPPONZXIUBVWRY-IAQYHMDHSA-N
XLogP5.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 162573931) is (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is Cc1nc2cc(-c3ccc(C(F)(F)F)cc3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1.
What is the InChIKey of (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is LPPONZXIUBVWRY-IAQYHMDHSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-11(15-9-19(27)25-10-15)28-18-8-14(7-17-20(18)29-12(2)26-17)13-3-5-16(6-4-13)21(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,25,27)/t11-,15-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 420.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 162573931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).