(2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

C21H18N2O5S2 — CID 9498428

IUPAC(2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(-c2csc(N3C[C@H](C(=O)OCC(=O)c4cccs4)CC3=O)n2)c1
InChIInChI=1S/C21H18N2O5S2/c1-27-15-5-2-4-13(8-15)16-12-30-21(22-16)23-10-14(9-19(23)25)20(26)28-11-17(24)18-6-3-7-29-18/h2-8,12,14H,9-11H2,1H3/t14-/m1/s1
InChIKeyCHGFXIQEWBOMEJ-CQSZACIVSA-N
MW442.52 g/mol
LogP3.66
Rot. Bonds7

About (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

(2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 9498428) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID9498428
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(-c2csc(N3C[C@H](C(=O)OCC(=O)c4cccs4)CC3=O)n2)c1
InChIInChI=1S/C21H18N2O5S2/c1-27-15-5-2-4-13(8-15)16-12-30-21(22-16)23-10-14(9-19(23)25)20(26)28-11-17(24)18-6-3-7-29-18/h2-8,12,14H,9-11H2,1H3/t14-/m1/s1
InChIKeyCHGFXIQEWBOMEJ-CQSZACIVSA-N
XLogP3.66
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 41132998
[2-(4-methoxyphenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 4252875
(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004121
(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004273
methyl 5-oxo-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
CID 168695379
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 654046
[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 3843907
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
5-oxo-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 168698501
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
[2-(3-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220297
(3S)-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25282000

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (CID 9498428) is (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is COc1cccc(-c2csc(N3C[C@H](C(=O)OCC(=O)c4cccs4)CC3=O)n2)c1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CHGFXIQEWBOMEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-27-15-5-2-4-13(8-15)16-12-30-21(22-16)23-10-14(9-19(23)25)20(26)28-11-17(24)18-6-3-7-29-18/h2-8,12,14H,9-11H2,1H3/t14-/m1/s1.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9498428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).