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

C20H19NO5S2 — CID 7267904

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1
InChIInChI=1S/C20H19NO5S2/c1-3-24-15-6-4-14(5-7-15)8-19(23)26-18-10-25-16(9-17(18)22)12-28-20-21-13(2)11-27-20/h4-7,9-11H,3,8,12H2,1-2H3
InChIKeyKVYUSXBKNCBGGA-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.24
Rot. Bonds8

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate (PubChem CID 7267904) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate
PubChem CID7267904
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)Oc2coc(CSc3nc(C)cs3)cc2=O)cc1
InChIInChI=1S/C20H19NO5S2/c1-3-24-15-6-4-14(5-7-15)8-19(23)26-18-10-25-16(9-17(18)22)12-28-20-21-13(2)11-27-20/h4-7,9-11H,3,8,12H2,1-2H3
InChIKeyKVYUSXBKNCBGGA-UHFFFAOYSA-N
XLogP4.24
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-ethoxyphenyl)acetate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate (CID 7267904) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate is CCOc1ccc(CC(=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-ethoxyphenyl)acetate?
The InChIKey is KVYUSXBKNCBGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-3-24-15-6-4-14(5-7-15)8-19(23)26-18-10-25-16(9-17(18)22)12-28-20-21-13(2)11-27-20/h4-7,9-11H,3,8,12H2,1-2H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-ethoxyphenyl)acetate has a molecular weight of 417.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-ethoxyphenyl)acetate is sourced from PubChem (CID 7267904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).