[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C22H21N3O5S — CID 4876660

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1
InChIInChI=1S/C22H21N3O5S/c1-14-4-6-15(7-5-14)18-13-31-22(23-18)24-19(26)12-30-21(28)16-9-20(27)25(10-16)11-17-3-2-8-29-17/h2-8,13,16H,9-12H2,1H3,(H,23,24,26)
InChIKeyKQBPGLDYDFCYHY-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.24
Rot. Bonds7

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4876660) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4876660
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1
InChIInChI=1S/C22H21N3O5S/c1-14-4-6-15(7-5-14)18-13-31-22(23-18)24-19(26)12-30-21(28)16-9-20(27)25(10-16)11-17-3-2-8-29-17/h2-8,13,16H,9-12H2,1H3,(H,23,24,26)
InChIKeyKQBPGLDYDFCYHY-UHFFFAOYSA-N
XLogP3.24
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 4876660) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(-c2csc(NC(=O)COC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KQBPGLDYDFCYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-4-6-15(7-5-14)18-13-31-22(23-18)24-19(26)12-30-21(28)16-9-20(27)25(10-16)11-17-3-2-8-29-17/h2-8,13,16H,9-12H2,1H3,(H,23,24,26).
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4876660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).