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

C37H30N4O5S — CID 19310991

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

N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310991) has the molecular formula C37H30N4O5S and a molecular weight of 642.74 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19310991
• Molecular Formula: C37H30N4O5S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.19
• IUPAC Name: N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C37H30N4O5S/c1-2-33(36(44)38-26-19-17-25(18-20-26)37-41-30-15-6-7-16-32(30)46-37)47-29-14-8-12-27(22-29)39-35(43)31(23-28-13-9-21-45-28)40-34(42)24-10-4-3-5-11-24/h3-23,33H,2H2,1H3,(H,38,44)(H,39,43)(H,40,42)/b31-23-
• InChIKey: FTTZTXPMTUVBFV-SXBRIOAWSA-N
• XLogP: 8.01
• TPSA: 126.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	8.01
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-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310991) is N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.

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

The InChIKey is FTTZTXPMTUVBFV-SXBRIOAWSA-N. The full InChI is InChI=1S/C37H30N4O5S/c1-2-33(36(44)38-26-19-17-25(18-20-26)37-41-30-15-6-7-16-32(30)46-37)47-29-14-8-12-27(22-29)39-35(43)31(23-28-13-9-21-45-28)40-34(42)24-10-4-3-5-11-24/h3-23,33H,2H2,1H3,(H,38,44)(H,39,43)(H,40,42)/b31-23-.

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

N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 642.74 g/mol, XLogP of 8.01, 11 rotatable bonds, 3 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)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).