ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate

C14H18N4O3S2 — CID 173366358

IUPACethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1c(N)/c(=N/CCSCc2ccccn2)[nH][s+]1[O-]
InChIInChI=1S/C14H18N4O3S2/c1-2-21-14(19)12-11(15)13(18-23(12)20)17-7-8-22-9-10-5-3-4-6-16-10/h3-6H,2,7-9,15H2,1H3,(H,17,18)
InChIKeyUAHFVCPSIAQLSP-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.73
Rot. Bonds7

About ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate

ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate (PubChem CID 173366358) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate
PubChem CID173366358
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Nameethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1c(N)/c(=N/CCSCc2ccccn2)[nH][s+]1[O-]
InChIInChI=1S/C14H18N4O3S2/c1-2-21-14(19)12-11(15)13(18-23(12)20)17-7-8-22-9-10-5-3-4-6-16-10/h3-6H,2,7-9,15H2,1H3,(H,17,18)
InChIKeyUAHFVCPSIAQLSP-UHFFFAOYSA-N
XLogP1.73
TPSA116.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate with MolForge

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Related Compounds

2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
ethyl N-amino-N-[3-(pyridin-2-ylmethylsulfanyl)propanimidoyl]carbamate
CID 54564040
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
2-(2-methylsulfanylethylsulfanylmethyl)pyridine
CID 175223046
ethyl pyridine-2-carboxylate
CID 17307
ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940489
methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
CID 173429929
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate;ethyl 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate
CID 160612270
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 119403304
ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate (CID 173366358) is ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate is CCOC(=O)c1c(N)/c(=N/CCSCc2ccccn2)[nH][s+]1[O-].
What is the InChIKey of ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate?
The InChIKey is UAHFVCPSIAQLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-2-21-14(19)12-11(15)13(18-23(12)20)17-7-8-22-9-10-5-3-4-6-16-10/h3-6H,2,7-9,15H2,1H3,(H,17,18).
What are the key properties of ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate?
ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate has a molecular weight of 354.46 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate is sourced from PubChem (CID 173366358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).