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

C16H14N2O5S — CID 1359526

IUPACmethyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5S/c1-8-13(15(20)21-2)14(18-12(19)6-24-16(18)17-8)9-3-4-10-11(5-9)23-7-22-10/h3-5,14H,6-7H2,1-2H3/t14-/m0/s1
InChIKeyDQCHXMJJTYITLH-AWEZNQCLSA-N
MW346.36 g/mol
LogP1.85
Rot. Bonds2

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

methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1359526) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID1359526
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namemethyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5S/c1-8-13(15(20)21-2)14(18-12(19)6-24-16(18)17-8)9-3-4-10-11(5-9)23-7-22-10/h3-5,14H,6-7H2,1-2H3/t14-/m0/s1
InChIKeyDQCHXMJJTYITLH-AWEZNQCLSA-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

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 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2958196
methyl (5S)-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1228830
methyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7066555
methyl (5S)-5-(1,3-dimethylpyrazol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51390791
ethyl 5-(3,4-dichlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 134123979
methyl 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19622677
ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2885717
methyl 6-(4-acetyloxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3487283
methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3095873
(5R)-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 41434481

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1359526) is methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DQCHXMJJTYITLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-8-13(15(20)21-2)14(18-12(19)6-24-16(18)17-8)9-3-4-10-11(5-9)23-7-22-10/h3-5,14H,6-7H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[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 (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1359526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).