ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate

C18H18ClN5O4S2 — CID 139487344

IUPACethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cn3cc(Cl)cc(C4(OC(=S)SC)COC4)c3n2)nn1
InChIInChI=1S/C18H18ClN5O4S2/c1-3-27-16(25)14-8-24(22-21-14)7-12-6-23-5-11(19)4-13(15(23)20-12)18(9-26-10-18)28-17(29)30-2/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyUBULVQVBECETHQ-UHFFFAOYSA-N
MW467.96 g/mol
LogP2.69
Rot. Bonds6

About ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate

ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 139487344) has the molecular formula C18H18ClN5O4S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
PubChem CID139487344
Molecular FormulaC18H18ClN5O4S2
Molecular Weight467.96 g/mol
Exact Mass467.05
IUPAC Nameethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cn3cc(Cl)cc(C4(OC(=S)SC)COC4)c3n2)nn1
InChIInChI=1S/C18H18ClN5O4S2/c1-3-27-16(25)14-8-24(22-21-14)7-12-6-23-5-11(19)4-13(15(23)20-12)18(9-26-10-18)28-17(29)30-2/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyUBULVQVBECETHQ-UHFFFAOYSA-N
XLogP2.69
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[6-chloro-8-(2-ethoxy-2-oxoethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
CID 139488404
ethyl 6-chloro-8-fluoroimidazo[1,2-a]pyridine-2-carboxylate
CID 154730382
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 6,8-dichloroimidazo[1,2-a]pyridine-2-carboxylate;hydrobromide
CID 90484321
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
benzyl 1-[(6-cyclopropyl-8-propylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate
CID 153431050
ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate
CID 156826700
1-[[6-cyclopropyl-8-[hydroxy-[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylic acid
CID 139487396
ethyl 1-[(6-cyclopropyl-1-benzothiophen-2-yl)methyl]triazole-4-carboxylate
CID 139487294
ethyl 6-chloroimidazo[1,2-a]pyridine-2-carboxylate;hydrobromide
CID 17389574
ethyl 2-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate
CID 139487362
tert-butyl 1-[[6-cyclopropyl-8-(1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
CID 139487797

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (CID 139487344) is ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2cn3cc(Cl)cc(C4(OC(=S)SC)COC4)c3n2)nn1.
What is the InChIKey of ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is UBULVQVBECETHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4S2/c1-3-27-16(25)14-8-24(22-21-14)7-12-6-23-5-11(19)4-13(15(23)20-12)18(9-26-10-18)28-17(29)30-2/h4-6,8H,3,7,9-10H2,1-2H3.
What are the key properties of ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 467.96 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-chloro-8-(3-methylsulfanylcarbothioyloxyoxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 139487344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).