(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C17H13ClF3N3O5S2 — CID 51658190

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESC[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H13ClF3N3O5S2/c1-9(15(26)29-8-10-6-14(25)24-4-5-30-16(24)22-10)23-31(27,28)11-2-3-13(18)12(7-11)17(19,20)21/h2-7,9,23H,8H2,1H3/t9-/m1/s1
InChIKeyCCOPSXVSTCKSSL-SECBINFHSA-N
MW495.89 g/mol
LogP2.84
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 51658190) has the molecular formula C17H13ClF3N3O5S2 and a molecular weight of 495.89 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID51658190
Molecular FormulaC17H13ClF3N3O5S2
Molecular Weight495.89 g/mol
Exact Mass494.99
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESC[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H13ClF3N3O5S2/c1-9(15(26)29-8-10-6-14(25)24-4-5-30-16(24)22-10)23-31(27,28)11-2-3-13(18)12(7-11)17(19,20)21/h2-7,9,23H,8H2,1H3/t9-/m1/s1
InChIKeyCCOPSXVSTCKSSL-SECBINFHSA-N
XLogP2.84
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 52.84
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-methylphenyl)sulfonylamino]propanoate
CID 8892732
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927031
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 51582183
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
[2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42899436
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 51580748
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-chlorophenyl)sulfonylamino]acetate
CID 18774958
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 51479678
4-chloro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 40811378
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(methylsulfamoyl)benzoate
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(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 51658190) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is C[C@@H](NS(=O)(=O)c1ccc(Cl)c(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 (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is CCOPSXVSTCKSSL-SECBINFHSA-N. The full InChI is InChI=1S/C17H13ClF3N3O5S2/c1-9(15(26)29-8-10-6-14(25)24-4-5-30-16(24)22-10)23-31(27,28)11-2-3-13(18)12(7-11)17(19,20)21/h2-7,9,23H,8H2,1H3/t9-/m1/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 495.89 g/mol, XLogP of 2.84, 6 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 (2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 51658190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).