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

C16H19NO4S2 — CID 7267872

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1coc(CSc2nc(C)cs2)cc1=O
InChIInChI=1S/C16H19NO4S2/c1-4-11(5-2)15(19)21-14-7-20-12(6-13(14)18)9-23-16-17-10(3)8-22-16/h6-8,11H,4-5,9H2,1-3H3
InChIKeyPQTMKXSVVPYVCU-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.04
Rot. Bonds7

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate (PubChem CID 7267872) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate
PubChem CID7267872
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1coc(CSc2nc(C)cs2)cc1=O
InChIInChI=1S/C16H19NO4S2/c1-4-11(5-2)15(19)21-14-7-20-12(6-13(14)18)9-23-16-17-10(3)8-22-16/h6-8,11H,4-5,9H2,1-3H3
InChIKeyPQTMKXSVVPYVCU-UHFFFAOYSA-N
XLogP4.04
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-ethylbutanoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate (CID 7267872) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate is CCC(CC)C(=O)Oc1coc(CSc2nc(C)cs2)cc1=O.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate?
The InChIKey is PQTMKXSVVPYVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-4-11(5-2)15(19)21-14-7-20-12(6-13(14)18)9-23-16-17-10(3)8-22-16/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate has a molecular weight of 353.47 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethylbutanoate is sourced from PubChem (CID 7267872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).