N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide

C22H20ClN3O4S — CID 43009281

About N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide

N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide (PubChem CID 43009281) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide
• PubChem CID: 43009281
• Molecular Formula: C22H20ClN3O4S
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.09
• IUPAC Name: N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide
• SMILES: O=C(CCNC(=O)c1ccccc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C22H20ClN3O4S/c23-17-8-6-15(7-9-17)14-18-21(29)26(22(30)31-18)13-12-24-19(27)10-11-25-20(28)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,24,27)(H,25,28)/b18-14-
• InChIKey: WEPCQEYFTUHCSP-JXAWBTAJSA-N
• XLogP: 3.31
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
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-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide?

The IUPAC name of N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide (CID 43009281) is N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide.

What is the SMILES notation for N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide?

The canonical SMILES for N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccccc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O.

What is the InChIKey of N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide?

The InChIKey is WEPCQEYFTUHCSP-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c23-17-8-6-15(7-9-17)14-18-21(29)26(22(30)31-18)13-12-24-19(27)10-11-25-20(28)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,24,27)(H,25,28)/b18-14-.

What are the key properties of N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide?

N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide has a molecular weight of 457.94 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 43009281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).