2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide

C23H14N6O6S2 — CID 18824054

About 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide

2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 18824054) has the molecular formula C23H14N6O6S2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 18824054
• Molecular Formula: C23H14N6O6S2
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.04
• IUPAC Name: 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: N#C/C(=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nccs1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C23H14N6O6S2/c24-11-16(22-26-19(13-37-22)14-2-1-3-17(9-14)28(31)32)8-15-10-18(29(33)34)4-5-20(15)35-12-21(30)27-23-25-6-7-36-23/h1-10,13H,12H2,(H,25,27,30)/b16-8+
• InChIKey: MRSAJDPPUGDIOC-LZYBPNLTSA-N
• XLogP: 5.16
• TPSA: 174.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide (CID 18824054) is 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide is N#C/C(=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nccs1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is MRSAJDPPUGDIOC-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H14N6O6S2/c24-11-16(22-26-19(13-37-22)14-2-1-3-17(9-14)28(31)32)8-15-10-18(29(33)34)4-5-20(15)35-12-21(30)27-23-25-6-7-36-23/h1-10,13H,12H2,(H,25,27,30)/b16-8+.

What are the key properties of 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide?

2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 534.54 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]-4-nitrophenoxy]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 18824054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).