4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate

C21H16N3O4S- — CID 7157952

About 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate

4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate (PubChem CID 7157952) has the molecular formula C21H16N3O4S- and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

• Compound Name: 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
• PubChem CID: 7157952
• Molecular Formula: C21H16N3O4S-
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.09
• IUPAC Name: 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
• SMILES: COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3C)cs2)cc([N+](=O)[O-])c1[O-]
• InChI: InChI=1S/C21H17N3O4S/c1-12-4-5-16(13(2)6-12)17-11-29-21(23-17)15(10-22)7-14-8-18(24(26)27)20(25)19(9-14)28-3/h4-9,11,25H,1-3H3/p-1/b15-7+
• InChIKey: CJCHRIVQWOTBEO-VIZOYTHASA-M
• XLogP: 4.48
• TPSA: 112.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate?

The IUPAC name of 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate (CID 7157952) is 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate.

What is the SMILES notation for 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate?

The canonical SMILES for 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3C)cs2)cc([N+](=O)[O-])c1[O-].

What is the InChIKey of 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate?

The InChIKey is CJCHRIVQWOTBEO-VIZOYTHASA-M. The full InChI is InChI=1S/C21H17N3O4S/c1-12-4-5-16(13(2)6-12)17-11-29-21(23-17)15(10-22)7-14-8-18(24(26)27)20(25)19(9-14)28-3/h4-9,11,25H,1-3H3/p-1/b15-7+.

What are the key properties of 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate?

4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate has a molecular weight of 406.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7157952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).