benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate

C25H27N3O5S — CID 55883185

About benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate

benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate (PubChem CID 55883185) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate
• PubChem CID: 55883185
• Molecular Formula: C25H27N3O5S
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.17
• IUPAC Name: benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate
• SMILES: Cc1ccc(C=C2SC(=O)N(CCNC(=O)CCCNC(=O)OCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C25H27N3O5S/c1-18-9-11-19(12-10-18)16-21-23(30)28(25(32)34-21)15-14-26-22(29)8-5-13-27-24(31)33-17-20-6-3-2-4-7-20/h2-4,6-7,9-12,16H,5,8,13-15,17H2,1H3,(H,26,29)(H,27,31)
• InChIKey: MQTJSZRBUIZALN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate?

The IUPAC name of benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate (CID 55883185) is benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate.

What is the SMILES notation for benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate?

The canonical SMILES for benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate is Cc1ccc(C=C2SC(=O)N(CCNC(=O)CCCNC(=O)OCc3ccccc3)C2=O)cc1.

What is the InChIKey of benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate?

The InChIKey is MQTJSZRBUIZALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-18-9-11-19(12-10-18)16-21-23(30)28(25(32)34-21)15-14-26-22(29)8-5-13-27-24(31)33-17-20-6-3-2-4-7-20/h2-4,6-7,9-12,16H,5,8,13-15,17H2,1H3,(H,26,29)(H,27,31).

What are the key properties of benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate?

benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate has a molecular weight of 481.57 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55883185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).