N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C22H17BrN4O4S — CID 45037766

About N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 45037766) has the molecular formula C22H17BrN4O4S and a molecular weight of 513.37 g/mol. Its IUPAC name is N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 45037766
• Molecular Formula: C22H17BrN4O4S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.02
• IUPAC Name: N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: C/C(=N/NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1)c1ccc(Br)s1
• InChI: InChI=1S/C22H17BrN4O4S/c1-14(19-11-12-20(23)32-19)25-26-22(29)18(24-21(28)16-5-3-2-4-6-16)13-15-7-9-17(10-8-15)27(30)31/h2-13H,1H3,(H,24,28)(H,26,29)/b18-13-,25-14-
• InChIKey: FXGIHDHMBOTFJA-FKCPPGRESA-N
• XLogP: 4.73
• TPSA: 113.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 45037766) is N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is C/C(=N/NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1)c1ccc(Br)s1.

What is the InChIKey of N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FXGIHDHMBOTFJA-FKCPPGRESA-N. The full InChI is InChI=1S/C22H17BrN4O4S/c1-14(19-11-12-20(23)32-19)25-26-22(29)18(24-21(28)16-5-3-2-4-6-16)13-15-7-9-17(10-8-15)27(30)31/h2-13H,1H3,(H,24,28)(H,26,29)/b18-13-,25-14-.

What are the key properties of N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 513.37 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 45037766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).