N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C39H27FN4O5S — CID 19057537

About N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19057537) has the molecular formula C39H27FN4O5S and a molecular weight of 682.73 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19057537
• Molecular Formula: C39H27FN4O5S
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.17
• IUPAC Name: N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1)/C(=C/c1cccc(F)c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C39H27FN4O5S/c40-27-11-6-8-24(20-27)21-32(42-36(46)25-9-2-1-3-10-25)37(47)41-28-12-7-13-30(22-28)50-34-23-35(45)44(39(34)48)29-18-16-26(17-19-29)38-43-31-14-4-5-15-33(31)49-38/h1-22,34H,23H2,(H,41,47)(H,42,46)/b32-21-
• InChIKey: IZLBNFHSMHPPPA-QXPFVDMISA-N
• XLogP: 7.47
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	7.47
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19057537) is N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1)/C(=C/c1cccc(F)c1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IZLBNFHSMHPPPA-QXPFVDMISA-N. The full InChI is InChI=1S/C39H27FN4O5S/c40-27-11-6-8-24(20-27)21-32(42-36(46)25-9-2-1-3-10-25)37(47)41-28-12-7-13-30(22-28)50-34-23-35(45)44(39(34)48)29-18-16-26(17-19-29)38-43-31-14-4-5-15-33(31)49-38/h1-22,34H,23H2,(H,41,47)(H,42,46)/b32-21-.

What are the key properties of N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 682.73 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19057537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).