(4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate

C21H28N4O5S3 — CID 142660024

About (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 142660024) has the molecular formula C21H28N4O5S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 142660024
• Molecular Formula: C21H28N4O5S3
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.12
• IUPAC Name: (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate
• SMILES: O=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(S)CC1C1SCCN1C(=O)CN1CCSCC1
• InChI: InChI=1S/C21H28N4O5S3/c26-19(13-22-5-8-32-9-6-22)23-7-10-33-20(23)18-11-17(31)12-24(18)21(27)30-14-15-1-3-16(4-2-15)25(28)29/h1-4,17-18,20,31H,5-14H2
• InChIKey: BBUNSSCHCXARKD-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate (CID 142660024) is (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(S)CC1C1SCCN1C(=O)CN1CCSCC1.

What is the InChIKey of (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is BBUNSSCHCXARKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S3/c26-19(13-22-5-8-32-9-6-22)23-7-10-33-20(23)18-11-17(31)12-24(18)21(27)30-14-15-1-3-16(4-2-15)25(28)29/h1-4,17-18,20,31H,5-14H2.

What are the key properties of (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 4-sulfanyl-2-[3-(2-thiomorpholin-4-ylacetyl)-1,3-thiazolidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142660024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).