N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C43H30Cl2N4O4S — CID 19307031

About N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307031) has the molecular formula C43H30Cl2N4O4S and a molecular weight of 769.71 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307031
• Molecular Formula: C43H30Cl2N4O4S
• Molecular Weight: 769.71 g/mol
• Exact Mass: 768.14
• IUPAC Name: N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C43H30Cl2N4O4S/c44-31-21-18-30(35(45)25-31)24-37(48-40(50)28-12-5-2-6-13-28)41(51)47-33-14-9-15-34(26-33)54-39(27-10-3-1-4-11-27)42(52)46-32-22-19-29(20-23-32)43-49-36-16-7-8-17-38(36)53-43/h1-26,39H,(H,46,52)(H,47,51)(H,48,50)/b37-24+
• InChIKey: IQWDECJKHOWMHZ-HWLOXFRGSA-N
• XLogP: 10.68
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.71
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307031) is N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IQWDECJKHOWMHZ-HWLOXFRGSA-N. The full InChI is InChI=1S/C43H30Cl2N4O4S/c44-31-21-18-30(35(45)25-31)24-37(48-40(50)28-12-5-2-6-13-28)41(51)47-33-14-9-15-34(26-33)54-39(27-10-3-1-4-11-27)42(52)46-32-22-19-29(20-23-32)43-49-36-16-7-8-17-38(36)53-43/h1-26,39H,(H,46,52)(H,47,51)(H,48,50)/b37-24+.

What are the key properties of N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 769.71 g/mol, XLogP of 10.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).