[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate

C20H19NO6S2 — CID 16813589

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1
InChIInChI=1S/C20H19NO6S2/c1-3-24-14-4-6-15(7-5-14)26-10-19(23)27-18-9-25-16(8-17(18)22)12-29-20-21-13(2)11-28-20/h4-9,11H,3,10,12H2,1-2H3
InChIKeyYGAWBDIMLMBTAS-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.08
Rot. Bonds9

About [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate (PubChem CID 16813589) has the molecular formula C20H19NO6S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate
PubChem CID16813589
Molecular FormulaC20H19NO6S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1
InChIInChI=1S/C20H19NO6S2/c1-3-24-14-4-6-15(7-5-14)26-10-19(23)27-18-9-25-16(8-17(18)22)12-29-20-21-13(2)11-28-20/h4-9,11H,3,10,12H2,1-2H3
InChIKeyYGAWBDIMLMBTAS-UHFFFAOYSA-N
XLogP4.08
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate (CID 16813589) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate is CCOc1ccc(OCC(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate?
The InChIKey is YGAWBDIMLMBTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S2/c1-3-24-14-4-6-15(7-5-14)26-10-19(23)27-18-9-25-16(8-17(18)22)12-29-20-21-13(2)11-28-20/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate has a molecular weight of 433.51 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenoxy)acetate is sourced from PubChem (CID 16813589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).