(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide

C26H19N5O4S — CID 92953465

About (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 92953465) has the molecular formula C26H19N5O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
• PubChem CID: 92953465
• Molecular Formula: C26H19N5O4S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.12
• IUPAC Name: (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
• SMILES: Cn1ccnc1Sc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H19N5O4S/c1-30-14-13-28-26(30)36-24-12-7-18(16-23(24)31(33)34)15-19(17-27)25(32)29-20-8-10-22(11-9-20)35-21-5-3-2-4-6-21/h2-16H,1H3,(H,29,32)/b19-15-
• InChIKey: LEJSFNYDWHANEA-CYVLTUHYSA-N
• XLogP: 5.82
• TPSA: 123.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide (CID 92953465) is (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide is Cn1ccnc1Sc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide?

The InChIKey is LEJSFNYDWHANEA-CYVLTUHYSA-N. The full InChI is InChI=1S/C26H19N5O4S/c1-30-14-13-28-26(30)36-24-12-7-18(16-23(24)31(33)34)15-19(17-27)25(32)29-20-8-10-22(11-9-20)35-21-5-3-2-4-6-21/h2-16H,1H3,(H,29,32)/b19-15-.

What are the key properties of (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide?

(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 497.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 92953465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).