N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide

C26H19N3O3S — CID 27845144

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide (PubChem CID 27845144) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide
• PubChem CID: 27845144
• Molecular Formula: C26H19N3O3S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.11
• IUPAC Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide
• SMILES: N#Cc1ccccc1-c1ccccc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
• InChI: InChI=1S/C26H19N3O3S/c27-17-19-10-4-5-11-20(19)21-12-6-7-13-22(21)24(30)28-14-15-29-25(31)23(33-26(29)32)16-18-8-2-1-3-9-18/h1-13,16H,14-15H2,(H,28,30)/b23-16-
• InChIKey: VTRFRDGRKKLMBB-KQWNVCNZSA-N
• XLogP: 4.69
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	4.69
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 N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide?

The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide (CID 27845144) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide.

What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide?

The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide is N#Cc1ccccc1-c1ccccc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O.

What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide?

The InChIKey is VTRFRDGRKKLMBB-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H19N3O3S/c27-17-19-10-4-5-11-20(19)21-12-6-7-13-22(21)24(30)28-14-15-29-25(31)23(33-26(29)32)16-18-8-2-1-3-9-18/h1-13,16H,14-15H2,(H,28,30)/b23-16-.

What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide?

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide has a molecular weight of 453.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenyl)benzamide is sourced from PubChem (CID 27845144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).