[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate

C26H22Cl2N4O4S — CID 167496650

About [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate

[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate (PubChem CID 167496650) has the molecular formula C26H22Cl2N4O4S and a molecular weight of 557.46 g/mol. Its IUPAC name is [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate
• PubChem CID: 167496650
• Molecular Formula: C26H22Cl2N4O4S
• Molecular Weight: 557.46 g/mol
• Exact Mass: 556.07
• IUPAC Name: [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate
• SMILES: NC(Cc1ccccc1)C(=O)OCn1c(=O)n(Cc2ccc(Cl)cc2)s/c1=N\C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H22Cl2N4O4S/c27-20-10-6-18(7-11-20)15-32-26(35)31(16-36-24(34)22(29)14-17-4-2-1-3-5-17)25(37-32)30-23(33)19-8-12-21(28)13-9-19/h1-13,22H,14-16,29H2/b30-25-
• InChIKey: VMJGWPQKGGRLQN-JVCXMKTPSA-N
• XLogP: 3.88
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate?

The IUPAC name of [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate (CID 167496650) is [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate.

What is the SMILES notation for [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate?

The canonical SMILES for [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate is NC(Cc1ccccc1)C(=O)OCn1c(=O)n(Cc2ccc(Cl)cc2)s/c1=N\C(=O)c1ccc(Cl)cc1.

What is the InChIKey of [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate?

The InChIKey is VMJGWPQKGGRLQN-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4S/c27-20-10-6-18(7-11-20)15-32-26(35)31(16-36-24(34)22(29)14-17-4-2-1-3-5-17)25(37-32)30-23(33)19-8-12-21(28)13-9-19/h1-13,22H,14-16,29H2/b30-25-.

What are the key properties of [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate?

[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate has a molecular weight of 557.46 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate is sourced from PubChem (CID 167496650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).