methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate

C9H8N2O3S2 — CID 76850424

IUPACmethyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1c[nH]c2nc(SC)sc2c1=O
InChIInChI=1S/C9H8N2O3S2/c1-14-8(13)4-3-10-7-6(5(4)12)16-9(11-7)15-2/h3H,1-2H3,(H,10,12)
InChIKeyPZAOUVCWMSQXHW-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.49
Rot. Bonds2

About methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate

methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate (PubChem CID 76850424) has the molecular formula C9H8N2O3S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
PubChem CID76850424
Molecular FormulaC9H8N2O3S2
Molecular Weight256.31 g/mol
Exact Mass256.00
IUPAC Namemethyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1c[nH]c2nc(SC)sc2c1=O
InChIInChI=1S/C9H8N2O3S2/c1-14-8(13)4-3-10-7-6(5(4)12)16-9(11-7)15-2/h3H,1-2H3,(H,10,12)
InChIKeyPZAOUVCWMSQXHW-UHFFFAOYSA-N
XLogP1.49
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 6-iodo-7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 102941642
dimethyl 3-methoxy-4-oxo-1H-pyridine-2,5-dicarboxylate
CID 126633344
methyl 2-methylsulfanyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 89470254
methyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 119084145
methyl 5,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 102614566
methyl 8-methyl-4-oxo-1H-1,7-naphthyridine-3-carboxylate
CID 102941635
methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130110472
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
methyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 124705864
methyl 5-amino-2-oxo-1H-pyridine-4-carboxylate
CID 82413441
dimethyl 5-methyl-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 15441123

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate (CID 76850424) is methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate is COC(=O)c1c[nH]c2nc(SC)sc2c1=O.
What is the InChIKey of methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate?
The InChIKey is PZAOUVCWMSQXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S2/c1-14-8(13)4-3-10-7-6(5(4)12)16-9(11-7)15-2/h3H,1-2H3,(H,10,12).
What are the key properties of methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate?
methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate has a molecular weight of 256.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-7-oxo-4H-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 76850424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).