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

C38H30N4O5S — CID 22186752

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

N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186752) has the molecular formula C38H30N4O5S and a molecular weight of 654.75 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]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-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22186752
• Molecular Formula: C38H30N4O5S
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.19
• IUPAC Name: N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
• InChI: InChI=1S/C38H30N4O5S/c1-46-33-13-7-5-11-27(33)23-32(41-36(44)25-9-3-2-4-10-25)37(45)40-29-19-21-30(22-20-29)48-24-35(43)39-28-17-15-26(16-18-28)38-42-31-12-6-8-14-34(31)47-38/h2-23H,24H2,1H3,(H,39,43)(H,40,45)(H,41,44)/b32-23-
• InChIKey: IZKVEFPCMGDQMV-SJIPCVTESA-N
• XLogP: 7.64
• TPSA: 122.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	7.64
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-oxoethyl]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-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22186752) is N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]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-oxoethyl]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-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1.

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

The InChIKey is IZKVEFPCMGDQMV-SJIPCVTESA-N. The full InChI is InChI=1S/C38H30N4O5S/c1-46-33-13-7-5-11-27(33)23-32(41-36(44)25-9-3-2-4-10-25)37(45)40-29-19-21-30(22-20-29)48-24-35(43)39-28-17-15-26(16-18-28)38-42-31-12-6-8-14-34(31)47-38/h2-23H,24H2,1H3,(H,39,43)(H,40,45)(H,41,44)/b32-23-.

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

N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 654.75 g/mol, XLogP of 7.64, 11 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-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).