N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C38H28IN3O4S — CID 21173236

About N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 21173236) has the molecular formula C38H28IN3O4S and a molecular weight of 749.63 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 21173236
• Molecular Formula: C38H28IN3O4S
• Molecular Weight: 749.63 g/mol
• Exact Mass: 749.08
• IUPAC Name: N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC2CC(=O)N(c3ccc(I)cc3)C2=O)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C38H28IN3O4S/c39-29-15-19-31(20-16-29)42-35(43)24-34(38(42)46)47-32-21-17-30(18-22-32)40-37(45)33(41-36(44)28-9-5-2-6-10-28)23-25-11-13-27(14-12-25)26-7-3-1-4-8-26/h1-23,34H,24H2,(H,40,45)(H,41,44)/b33-23-
• InChIKey: ZFSRCCHPMDVNCS-SNCSUOKWSA-N
• XLogP: 7.79
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.63
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 21173236) is N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC2CC(=O)N(c3ccc(I)cc3)C2=O)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is ZFSRCCHPMDVNCS-SNCSUOKWSA-N. The full InChI is InChI=1S/C38H28IN3O4S/c39-29-15-19-31(20-16-29)42-35(43)24-34(38(42)46)47-32-21-17-30(18-22-32)40-37(45)33(41-36(44)28-9-5-2-6-10-28)23-25-11-13-27(14-12-25)26-7-3-1-4-8-26/h1-23,34H,24H2,(H,40,45)(H,41,44)/b33-23-.

What are the key properties of N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 749.63 g/mol, XLogP of 7.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21173236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).