butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate

C12H14N2O3S2 — CID 6918179

IUPACbutyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate
SMILESCCCCOC(=O)CS(=O)c1nc2cccnc2s1
InChIInChI=1S/C12H14N2O3S2/c1-2-3-7-17-10(15)8-19(16)12-14-9-5-4-6-13-11(9)18-12/h4-6H,2-3,7-8H2,1H3
InChIKeyBUXNKFNNJJTLOS-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.14
Rot. Bonds6

About butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate

butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate (PubChem CID 6918179) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate.

Molecular Properties

Compound Namebutyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate
PubChem CID6918179
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Namebutyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate
SMILESCCCCOC(=O)CS(=O)c1nc2cccnc2s1
InChIInChI=1S/C12H14N2O3S2/c1-2-3-7-17-10(15)8-19(16)12-14-9-5-4-6-13-11(9)18-12/h4-6H,2-3,7-8H2,1H3
InChIKeyBUXNKFNNJJTLOS-UHFFFAOYSA-N
XLogP2.14
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acs.jmedchem.1c00409_ST.459
CID 46891201
(1,3)Thiazolo(5,4-b)pyridine-2-carboxylic acid
CID 23145698
Ethyl (1,3)thiazolo(5,4-b)pyridine-2-carboxylate
CID 65335468
2-(Methylthio)thiazolo[5,4-b]pyridine
CID 699840
[1,3]Thiazolo[5,4-b]pyridine-2-carbaldehyde
CID 79872555
Ethyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetate
CID 2727532
2-([1,3]Thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetic acid
CID 2810546
Methyl 2-{[1,3]thiazolo[4,5-c]pyridin-2-yl}acetate
CID 79475050
1,1,1-Trifluoro-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)propan-2-ol
CID 2738585
2-(3,4,4-Trifluoro-but-3-enylsulfanyl)-thiazolo[5,4-b]pyridine
CID 9921683
Ethyl 2,2-difluoro-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate
CID 15035783
2-(3,4,4-Trifluoro-but-3-enylsulfonyl)-thiazolo[4,5-c]pyridine
CID 21956035

Frequently Asked Questions

What is the IUPAC name of butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate?
The IUPAC name of butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate (CID 6918179) is butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate.
What is the SMILES notation for butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate?
The canonical SMILES for butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate is CCCCOC(=O)CS(=O)c1nc2cccnc2s1.
What is the InChIKey of butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate?
The InChIKey is BUXNKFNNJJTLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-2-3-7-17-10(15)8-19(16)12-14-9-5-4-6-13-11(9)18-12/h4-6H,2-3,7-8H2,1H3.
What are the key properties of butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate?
butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate has a molecular weight of 298.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate is sourced from PubChem (CID 6918179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).