ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H23N3O5S — CID 6494536

IUPACethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)nc1C
InChIInChI=1S/C20H23N3O5S/c1-4-27-15-8-6-14(7-9-15)23-11-13(10-16(23)24)18(25)22-20-21-12(3)17(29-20)19(26)28-5-2/h6-9,13H,4-5,10-11H2,1-3H3,(H,21,22,25)
InChIKeyRJVLVIGNAXYUSV-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6494536) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6494536
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Nameethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)nc1C
InChIInChI=1S/C20H23N3O5S/c1-4-27-15-8-6-14(7-9-15)23-11-13(10-16(23)24)18(25)22-20-21-12(3)17(29-20)19(26)28-5-2/h6-9,13H,4-5,10-11H2,1-3H3,(H,21,22,25)
InChIKeyRJVLVIGNAXYUSV-UHFFFAOYSA-N
XLogP3.02
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 6494536) is ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)nc1C.
What is the InChIKey of ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RJVLVIGNAXYUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-4-27-15-8-6-14(7-9-15)23-11-13(10-16(23)24)18(25)22-20-21-12(3)17(29-20)19(26)28-5-2/h6-9,13H,4-5,10-11H2,1-3H3,(H,21,22,25).
What are the key properties of ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6494536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).