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

C44H34N4O5S — CID 22186822

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

N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186822) has the molecular formula C44H34N4O5S and a molecular weight of 730.85 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22186822
• Molecular Formula: C44H34N4O5S
• Molecular Weight: 730.85 g/mol
• Exact Mass: 730.22
• IUPAC Name: N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C44H34N4O5S/c1-52-38-18-10-8-16-32(38)28-37(47-41(49)30-14-6-3-7-15-30)42(50)45-34-24-26-35(27-25-34)54-40(29-12-4-2-5-13-29)43(51)46-33-22-20-31(21-23-33)44-48-36-17-9-11-19-39(36)53-44/h2-28,40H,1H3,(H,45,50)(H,46,51)(H,47,49)/b37-28-
• InChIKey: NDZNQUDCDIVBQN-FSUXQIQLSA-N
• XLogP: 9.39
• TPSA: 122.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.85
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22186822) is N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)cc1.

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

The InChIKey is NDZNQUDCDIVBQN-FSUXQIQLSA-N. The full InChI is InChI=1S/C44H34N4O5S/c1-52-38-18-10-8-16-32(38)28-37(47-41(49)30-14-6-3-7-15-30)42(50)45-34-24-26-35(27-25-34)54-40(29-12-4-2-5-13-29)43(51)46-33-22-20-31(21-23-33)44-48-36-17-9-11-19-39(36)53-44/h2-28,40H,1H3,(H,45,50)(H,46,51)(H,47,49)/b37-28-.

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

N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 730.85 g/mol, XLogP of 9.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).