ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate

C20H23NO6S2 — CID 75465148

IUPACethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CSc2[nH]c(=O)sc2C1c1ccc(OC)cc1
InChIInChI=1S/C20H23NO6S2/c1-4-26-14(22)10-20(18(23)27-5-2)11-28-17-16(29-19(24)21-17)15(20)12-6-8-13(25-3)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3,(H,21,24)
InChIKeyNZEKCHRXAYYQDD-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.19
Rot. Bonds7

About ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate

ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate (PubChem CID 75465148) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate
PubChem CID75465148
Molecular FormulaC20H23NO6S2
Molecular Weight437.54 g/mol
Exact Mass437.10
IUPAC Nameethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CSc2[nH]c(=O)sc2C1c1ccc(OC)cc1
InChIInChI=1S/C20H23NO6S2/c1-4-26-14(22)10-20(18(23)27-5-2)11-28-17-16(29-19(24)21-17)15(20)12-6-8-13(25-3)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3,(H,21,24)
InChIKeyNZEKCHRXAYYQDD-UHFFFAOYSA-N
XLogP3.19
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.19
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 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The IUPAC name of ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate (CID 75465148) is ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate.
What is the SMILES notation for ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The canonical SMILES for ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate is CCOC(=O)CC1(C(=O)OCC)CSc2[nH]c(=O)sc2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The InChIKey is NZEKCHRXAYYQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-4-26-14(22)10-20(18(23)27-5-2)11-28-17-16(29-19(24)21-17)15(20)12-6-8-13(25-3)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3,(H,21,24).
What are the key properties of ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate is sourced from PubChem (CID 75465148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).