(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C22H17BrN4O5S — CID 17176402

About (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176402) has the molecular formula C22H17BrN4O5S and a molecular weight of 529.37 g/mol. Its IUPAC name is (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 17176402
• Molecular Formula: C22H17BrN4O5S
• Molecular Weight: 529.37 g/mol
• Exact Mass: 528.01
• IUPAC Name: (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc2ccccc2c1Br
• InChI: InChI=1S/C22H17BrN4O5S/c23-21-17-7-2-1-5-15(17)9-10-18(21)32-13-20(29)25-26-22(33)24-19(28)11-8-14-4-3-6-16(12-14)27(30)31/h1-12H,13H2,(H,25,29)(H2,24,26,28,33)/b11-8+
• InChIKey: UDRLKQZHIIBXML-DHZHZOJOSA-N
• XLogP: 3.62
• TPSA: 122.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176402) is (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)COc1ccc2ccccc2c1Br.

What is the InChIKey of (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is UDRLKQZHIIBXML-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H17BrN4O5S/c23-21-17-7-2-1-5-15(17)9-10-18(21)32-13-20(29)25-26-22(33)24-19(28)11-8-14-4-3-6-16(12-14)27(30)31/h1-12H,13H2,(H,25,29)(H2,24,26,28,33)/b11-8+.

What are the key properties of (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 529.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).