ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate

C16H19N3O3S2 — CID 2958562

IUPACethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)Nc2nccs2)nc(C)c(C)c1C
InChIInChI=1S/C16H19N3O3S2/c1-5-22-15(21)13-10(3)9(2)11(4)18-14(13)24-8-12(20)19-16-17-6-7-23-16/h6-7H,5,8H2,1-4H3,(H,17,19,20)
InChIKeyJHZGWUMNYTYTDU-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate

ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate (PubChem CID 2958562) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate
PubChem CID2958562
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Nameethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)Nc2nccs2)nc(C)c(C)c1C
InChIInChI=1S/C16H19N3O3S2/c1-5-22-15(21)13-10(3)9(2)11(4)18-14(13)24-8-12(20)19-16-17-6-7-23-16/h6-7H,5,8H2,1-4H3,(H,17,19,20)
InChIKeyJHZGWUMNYTYTDU-UHFFFAOYSA-N
XLogP3.37
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate (CID 2958562) is ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1c(SCC(=O)Nc2nccs2)nc(C)c(C)c1C.
What is the InChIKey of ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is JHZGWUMNYTYTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-5-22-15(21)13-10(3)9(2)11(4)18-14(13)24-8-12(20)19-16-17-6-7-23-16/h6-7H,5,8H2,1-4H3,(H,17,19,20).
What are the key properties of ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate?
ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6-trimethyl-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2958562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).