[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate

C25H28N2O4S — CID 90726055

About [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate

[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate (PubChem CID 90726055) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate.

Molecular Properties

• Compound Name: [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate
• PubChem CID: 90726055
• Molecular Formula: C25H28N2O4S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.18
• IUPAC Name: [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate
• SMILES: CCCN(C(=O)OCc1cccc(-c2ccc(C=C3SC(=O)NC3=O)cc2)c1)C(C)(C)C
• InChI: InChI=1S/C25H28N2O4S/c1-5-13-27(25(2,3)4)24(30)31-16-18-7-6-8-20(14-18)19-11-9-17(10-12-19)15-21-22(28)26-23(29)32-21/h6-12,14-15H,5,13,16H2,1-4H3,(H,26,28,29)
• InChIKey: LAOPWZUEAHGADV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate?

The IUPAC name of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate (CID 90726055) is [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate.

What is the SMILES notation for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate?

The canonical SMILES for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate is CCCN(C(=O)OCc1cccc(-c2ccc(C=C3SC(=O)NC3=O)cc2)c1)C(C)(C)C.

What is the InChIKey of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate?

The InChIKey is LAOPWZUEAHGADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-5-13-27(25(2,3)4)24(30)31-16-18-7-6-8-20(14-18)19-11-9-17(10-12-19)15-21-22(28)26-23(29)32-21/h6-12,14-15H,5,13,16H2,1-4H3,(H,26,28,29).

What are the key properties of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate?

[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate has a molecular weight of 452.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate is sourced from PubChem (CID 90726055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).