N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C25H23N3O7S — CID 6514490

About N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 6514490) has the molecular formula C25H23N3O7S and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 6514490
• Molecular Formula: C25H23N3O7S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.13
• IUPAC Name: N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C25H23N3O7S/c1-16-6-8-17(9-7-16)24(29)27-21(25(30)26-18-12-13-36(33,34)15-18)14-19-10-11-23(35-19)20-4-2-3-5-22(20)28(31)32/h2-11,14,18H,12-13,15H2,1H3,(H,26,30)(H,27,29)/b21-14-
• InChIKey: IBEYLUCXLGTZPC-STZFKDTASA-N
• XLogP: 3.24
• TPSA: 148.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 6514490) is N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC2CCS(=O)(=O)C2)cc1.

What is the InChIKey of N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is IBEYLUCXLGTZPC-STZFKDTASA-N. The full InChI is InChI=1S/C25H23N3O7S/c1-16-6-8-17(9-7-16)24(29)27-21(25(30)26-18-12-13-36(33,34)15-18)14-19-10-11-23(35-19)20-4-2-3-5-22(20)28(31)32/h2-11,14,18H,12-13,15H2,1H3,(H,26,30)(H,27,29)/b21-14-.

What are the key properties of N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 509.54 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 6514490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).