methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C16H14N2O5S — CID 7066555

IUPACmethyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5S/c1-8-13(15(20)21-2)14(17-16-18(8)12(19)6-24-16)9-3-4-10-11(5-9)23-7-22-10/h3-5,14H,6-7H2,1-2H3/t14-/m1/s1
InChIKeyYXEFOJWYQVJLJK-CQSZACIVSA-N
MW346.36 g/mol
LogP1.85
Rot. Bonds2

About methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 7066555) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID7066555
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namemethyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5S/c1-8-13(15(20)21-2)14(17-16-18(8)12(19)6-24-16)9-3-4-10-11(5-9)23-7-22-10/h3-5,14H,6-7H2,1-2H3/t14-/m1/s1
InChIKeyYXEFOJWYQVJLJK-CQSZACIVSA-N
XLogP1.85
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1359526
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1249530
ethyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1249531
methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17488582
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101
dimethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 44725618
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 27174436
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402
methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
CID 10883558

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 7066555) is methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N2C(=O)CSC2=N[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is YXEFOJWYQVJLJK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-8-13(15(20)21-2)14(17-16-18(8)12(19)6-24-16)9-3-4-10-11(5-9)23-7-22-10/h3-5,14H,6-7H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 7066555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).