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

C43H31ClN4O4S — CID 19305879

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

N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305879) has the molecular formula C43H31ClN4O4S and a molecular weight of 735.27 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305879
• Molecular Formula: C43H31ClN4O4S
• Molecular Weight: 735.27 g/mol
• Exact Mass: 734.18
• IUPAC Name: N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)c1)/C(=C/c1cccc(Cl)c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C43H31ClN4O4S/c44-32-16-9-11-28(25-32)26-37(47-40(49)30-14-5-2-6-15-30)41(50)46-34-17-10-18-35(27-34)53-39(29-12-3-1-4-13-29)42(51)45-33-23-21-31(22-24-33)43-48-36-19-7-8-20-38(36)52-43/h1-27,39H,(H,45,51)(H,46,50)(H,47,49)/b37-26-
• InChIKey: KYSYKDXVQAVLKJ-UOZKZNBHSA-N
• XLogP: 10.03
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.27
LogP ≤ 5	10.03
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-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19305879) is N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)c1)/C(=C/c1cccc(Cl)c1)NC(=O)c1ccccc1.

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

The InChIKey is KYSYKDXVQAVLKJ-UOZKZNBHSA-N. The full InChI is InChI=1S/C43H31ClN4O4S/c44-32-16-9-11-28(25-32)26-37(47-40(49)30-14-5-2-6-15-30)41(50)46-34-17-10-18-35(27-34)53-39(29-12-3-1-4-13-29)42(51)45-33-23-21-31(22-24-33)43-48-36-19-7-8-20-38(36)52-43/h1-27,39H,(H,45,51)(H,46,50)(H,47,49)/b37-26-.

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

N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 735.27 g/mol, XLogP of 10.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).