ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate

C23H27N3O7S — CID 87888680

IUPACethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CN2CC(c3ccc(OC)c(OC4CCCO4)c3)CC2=O)n1
InChIInChI=1S/C23H27N3O7S/c1-3-31-22(29)16-13-34-23(24-16)25-19(27)12-26-11-15(10-20(26)28)14-6-7-17(30-2)18(9-14)33-21-5-4-8-32-21/h6-7,9,13,15,21H,3-5,8,10-12H2,1-2H3,(H,24,25,27)
InChIKeyBCPPCDCSFPSEPX-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.80
Rot. Bonds9

About ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 87888680) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID87888680
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Nameethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CN2CC(c3ccc(OC)c(OC4CCCO4)c3)CC2=O)n1
InChIInChI=1S/C23H27N3O7S/c1-3-31-22(29)16-13-34-23(24-16)25-19(27)12-26-11-15(10-20(26)28)14-6-7-17(30-2)18(9-14)33-21-5-4-8-32-21/h6-7,9,13,15,21H,3-5,8,10-12H2,1-2H3,(H,24,25,27)
InChIKeyBCPPCDCSFPSEPX-UHFFFAOYSA-N
XLogP2.80
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate (CID 87888680) is ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CN2CC(c3ccc(OC)c(OC4CCCO4)c3)CC2=O)n1.
What is the InChIKey of ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BCPPCDCSFPSEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-3-31-22(29)16-13-34-23(24-16)25-19(27)12-26-11-15(10-20(26)28)14-6-7-17(30-2)18(9-14)33-21-5-4-8-32-21/h6-7,9,13,15,21H,3-5,8,10-12H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87888680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).