ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate

C19H19NO6S2 — CID 75465168

IUPACethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCCOC(=O)COc1ccccc1C1C(C(=O)OCC)=CSc2[nH]c(=O)sc21
InChIInChI=1S/C19H19NO6S2/c1-3-24-14(21)9-26-13-8-6-5-7-11(13)15-12(18(22)25-4-2)10-27-17-16(15)28-19(23)20-17/h5-8,10,15H,3-4,9H2,1-2H3,(H,20,23)
InChIKeyHNBBLXRQMATNFD-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.06
Rot. Bonds7

About ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate

ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (PubChem CID 75465168) has the molecular formula C19H19NO6S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
PubChem CID75465168
Molecular FormulaC19H19NO6S2
Molecular Weight421.50 g/mol
Exact Mass421.07
IUPAC Nameethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCCOC(=O)COc1ccccc1C1C(C(=O)OCC)=CSc2[nH]c(=O)sc21
InChIInChI=1S/C19H19NO6S2/c1-3-24-14(21)9-26-13-8-6-5-7-11(13)15-12(18(22)25-4-2)10-27-17-16(15)28-19(23)20-17/h5-8,10,15H,3-4,9H2,1-2H3,(H,20,23)
InChIKeyHNBBLXRQMATNFD-UHFFFAOYSA-N
XLogP3.06
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The IUPAC name of ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (CID 75465168) is ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.
What is the SMILES notation for ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The canonical SMILES for ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is CCOC(=O)COc1ccccc1C1C(C(=O)OCC)=CSc2[nH]c(=O)sc21.
What is the InChIKey of ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The InChIKey is HNBBLXRQMATNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S2/c1-3-24-14(21)9-26-13-8-6-5-7-11(13)15-12(18(22)25-4-2)10-27-17-16(15)28-19(23)20-17/h5-8,10,15H,3-4,9H2,1-2H3,(H,20,23).
What are the key properties of ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(2-ethoxy-2-oxoethoxy)phenyl]-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is sourced from PubChem (CID 75465168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).