(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate

C17H21N3O5S2 — CID 51659480

IUPAC(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H21N3O5S2/c1-27(23,24)19-8-4-6-13(19)16(22)25-10-11-9-15(21)20-12-5-2-3-7-14(12)26-17(20)18-11/h9,13H,2-8,10H2,1H3/t13-/m1/s1
InChIKeyVEZKFUGKBCPMBU-CYBMUJFWSA-N
MW411.51 g/mol
LogP1.10
Rot. Bonds4

About (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 51659480) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID51659480
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H21N3O5S2/c1-27(23,24)19-8-4-6-13(19)16(22)25-10-11-9-15(21)20-12-5-2-3-7-14(12)26-17(20)18-11/h9,13H,2-8,10H2,1H3/t13-/m1/s1
InChIKeyVEZKFUGKBCPMBU-CYBMUJFWSA-N
XLogP1.10
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.10
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 propanoate
CID 20946531
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate
CID 20946532
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 8934335
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
CID 20946545
2-(chloromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2534975
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 8509433
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55477076
2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 8858806
methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
CID 9116306
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate
CID 46343564
4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
CID 8858504
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 51659097

Frequently Asked Questions

What is the IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 51659480) is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate is CS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3.
What is the InChIKey of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is VEZKFUGKBCPMBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-27(23,24)19-8-4-6-13(19)16(22)25-10-11-9-15(21)20-12-5-2-3-7-14(12)26-17(20)18-11/h9,13H,2-8,10H2,1H3/t13-/m1/s1.
What are the key properties of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate?
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (2R)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 51659480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).