ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane

C17H26N2O2S — CID 142605352

IUPACethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane
SMILESCCCCCCC.CCOC(=O)c1cnc2nc(C)sc2c1
InChIInChI=1S/C10H10N2O2S.C7H16/c1-3-14-10(13)7-4-8-9(11-5-7)12-6(2)15-8;1-3-5-7-6-4-2/h4-5H,3H2,1-2H3;3-7H2,1-2H3
InChIKeyNLLKPERLVCXQRF-UHFFFAOYSA-N
MW322.47 g/mol
LogP5.15
Rot. Bonds6

About ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane

ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane (PubChem CID 142605352) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane.

Molecular Properties

Compound Nameethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane
PubChem CID142605352
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Nameethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane
SMILESCCCCCCC.CCOC(=O)c1cnc2nc(C)sc2c1
InChIInChI=1S/C10H10N2O2S.C7H16/c1-3-14-10(13)7-4-8-9(11-5-7)12-6(2)15-8;1-3-5-7-6-4-2/h4-5H,3H2,1-2H3;3-7H2,1-2H3
InChIKeyNLLKPERLVCXQRF-UHFFFAOYSA-N
XLogP5.15
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 86681077
ethyl 2-(azetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 138688419
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 170948312
ethyl 2,3-dimethylthieno[2,3-b]pyridine-5-carboxylate
CID 140979555
methyl 2-chloro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 76849981
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 177060791
ethyl 4-octylbenzoate
CID 19591720
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
ethyl 5-(aminomethyl)-6-methylpyridine-3-carboxylate
CID 118366162
ethyl 4-octoxybenzoate
CID 18955745
ethyl 6-amino-5-iodopyridine-3-carboxylate
CID 67057368

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane?
The IUPAC name of ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane (CID 142605352) is ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane.
What is the SMILES notation for ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane?
The canonical SMILES for ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane is CCCCCCC.CCOC(=O)c1cnc2nc(C)sc2c1.
What is the InChIKey of ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane?
The InChIKey is NLLKPERLVCXQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S.C7H16/c1-3-14-10(13)7-4-8-9(11-5-7)12-6(2)15-8;1-3-5-7-6-4-2/h4-5H,3H2,1-2H3;3-7H2,1-2H3.
What are the key properties of ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane?
ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane has a molecular weight of 322.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane is sourced from PubChem (CID 142605352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).