ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate

C20H20N2O5S — CID 122508544

IUPACethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(OC)s1
InChIInChI=1S/C20H20N2O5S/c1-4-27-17(23)16-21-15(18(26-3)28-16)14-7-5-6-13(12-14)8-9-20(25)10-11-22(2)19(20)24/h5-7,12,25H,4,10-11H2,1-3H3/t20-/m0/s1
InChIKeyQEWGHTAPWDUAIA-FQEVSTJZSA-N
MW400.46 g/mol
LogP1.94
Rot. Bonds4

About ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate

ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate (PubChem CID 122508544) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate
PubChem CID122508544
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(OC)s1
InChIInChI=1S/C20H20N2O5S/c1-4-27-17(23)16-21-15(18(26-3)28-16)14-7-5-6-13(12-14)8-9-20(25)10-11-22(2)19(20)24/h5-7,12,25H,4,10-11H2,1-3H3/t20-/m0/s1
InChIKeyQEWGHTAPWDUAIA-FQEVSTJZSA-N
XLogP1.94
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate (CID 122508544) is ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(OC)s1.
What is the InChIKey of ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate?
The InChIKey is QEWGHTAPWDUAIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-27-17(23)16-21-15(18(26-3)28-16)14-7-5-6-13(12-14)8-9-20(25)10-11-22(2)19(20)24/h5-7,12,25H,4,10-11H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate?
ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 122508544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).