(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

C19H18F3N3O5S2 — CID 51582183

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C19H18F3N3O5S2/c1-11(2)16(24-32(28,29)14-5-3-4-12(8-14)19(20,21)22)17(27)30-10-13-9-15(26)25-6-7-31-18(25)23-13/h3-9,11,16,24H,10H2,1-2H3/t16-/m0/s1
InChIKeyKQAADTQLYVRLMH-INIZCTEOSA-N
MW489.50 g/mol
LogP2.82
Rot. Bonds7

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 51582183) has the molecular formula C19H18F3N3O5S2 and a molecular weight of 489.50 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID51582183
Molecular FormulaC19H18F3N3O5S2
Molecular Weight489.50 g/mol
Exact Mass489.06
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C19H18F3N3O5S2/c1-11(2)16(24-32(28,29)14-5-3-4-12(8-14)19(20,21)22)17(27)30-10-13-9-15(26)25-6-7-31-18(25)23-13/h3-9,11,16,24H,10H2,1-2H3/t16-/m0/s1
InChIKeyKQAADTQLYVRLMH-INIZCTEOSA-N
XLogP2.82
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 51658190
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8892732
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3441747
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491906
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 42972090
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791538
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55357739
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 3433708
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 41114940
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 86813747
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 51582183) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is KQAADTQLYVRLMH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F3N3O5S2/c1-11(2)16(24-32(28,29)14-5-3-4-12(8-14)19(20,21)22)17(27)30-10-13-9-15(26)25-6-7-31-18(25)23-13/h3-9,11,16,24H,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 489.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 51582183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).