N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C25H24ClN5O4S — CID 136836706

About N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 136836706) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• PubChem CID: 136836706
• Molecular Formula: C25H24ClN5O4S
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.12
• IUPAC Name: N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• SMILES: CCN(CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C25H24ClN5O4S/c1-2-30(14-21-28-19-10-6-4-8-17(19)23(33)29-21)15-22(32)27-11-12-31-24(34)20(36-25(31)35)13-16-7-3-5-9-18(16)26/h3-10,13H,2,11-12,14-15H2,1H3,(H,27,32)(H,28,29,33)/b20-13+
• InChIKey: UASMRHMWUGVCTC-DEDYPNTBSA-N
• XLogP: 3.25
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 136836706) is N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CCN(CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The InChIKey is UASMRHMWUGVCTC-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c1-2-30(14-21-28-19-10-6-4-8-17(19)23(33)29-21)15-22(32)27-11-12-31-24(34)20(36-25(31)35)13-16-7-3-5-9-18(16)26/h3-10,13H,2,11-12,14-15H2,1H3,(H,27,32)(H,28,29,33)/b20-13+.

What are the key properties of N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 526.02 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5E)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 136836706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).