[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C26H27N3O4S — CID 25162348

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)CC2=O)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-18-8-10-21(11-9-18)29-14-19(12-25(29)31)26(32)33-15-20-16-34-24(27-20)13-23(30)28-22-7-5-4-6-17(22)2/h4-11,16,19H,3,12-15H2,1-2H3,(H,28,30)
InChIKeyMAMOORWVJOHXKC-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.29
Rot. Bonds8

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 25162348) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID25162348
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)CC2=O)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-18-8-10-21(11-9-18)29-14-19(12-25(29)31)26(32)33-15-20-16-34-24(27-20)13-23(30)28-22-7-5-4-6-17(22)2/h4-11,16,19H,3,12-15H2,1-2H3,(H,28,30)
InChIKeyMAMOORWVJOHXKC-UHFFFAOYSA-N
XLogP4.29
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 25162348) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)CC2=O)cc1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MAMOORWVJOHXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-18-8-10-21(11-9-18)29-14-19(12-25(29)31)26(32)33-15-20-16-34-24(27-20)13-23(30)28-22-7-5-4-6-17(22)2/h4-11,16,19H,3,12-15H2,1-2H3,(H,28,30).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 25162348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).