(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate

C14H17N3O5S2 — CID 45352821

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1csc2nc(COC(=O)C3CCCN3S(C)(=O)=O)cc(=O)n12
InChIInChI=1S/C14H17N3O5S2/c1-9-8-23-14-15-10(6-12(18)17(9)14)7-22-13(19)11-4-3-5-16(11)24(2,20)21/h6,8,11H,3-5,7H2,1-2H3
InChIKeyFACDJKKFGAMVLP-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.53
Rot. Bonds4

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 45352821) has the molecular formula C14H17N3O5S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID45352821
Molecular FormulaC14H17N3O5S2
Molecular Weight371.44 g/mol
Exact Mass371.06
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1csc2nc(COC(=O)C3CCCN3S(C)(=O)=O)cc(=O)n12
InChIInChI=1S/C14H17N3O5S2/c1-9-8-23-14-15-10(6-12(18)17(9)14)7-22-13(19)11-4-3-5-16(11)24(2,20)21/h6,8,11H,3-5,7H2,1-2H3
InChIKeyFACDJKKFGAMVLP-UHFFFAOYSA-N
XLogP0.53
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-Oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
CID 42929021
1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569663
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 9401032
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 9401038
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate
CID 22110921
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 45916564
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 51659480
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 51659481
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-butanoylpyrrolidine-2-carboxylate
CID 51966739
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-butanoylpyrrolidine-2-carboxylate
CID 51966740

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate (CID 45352821) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate is Cc1csc2nc(COC(=O)C3CCCN3S(C)(=O)=O)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is FACDJKKFGAMVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S2/c1-9-8-23-14-15-10(6-12(18)17(9)14)7-22-13(19)11-4-3-5-16(11)24(2,20)21/h6,8,11H,3-5,7H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 45352821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).