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

C20H14N3O5S- — CID 7459825

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

4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate (PubChem CID 7459825) has the molecular formula C20H14N3O5S- and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

• Compound Name: 4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
• PubChem CID: 7459825
• Molecular Formula: C20H14N3O5S-
• Molecular Weight: 408.42 g/mol
• Exact Mass: 408.07
• IUPAC Name: 4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
• SMILES: COc1cccc(-c2csc(/C(C#N)=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)n2)c1
• InChI: InChI=1S/C20H15N3O5S/c1-27-15-5-3-4-13(9-15)16-11-29-20(22-16)14(10-21)6-12-7-17(23(25)26)19(24)18(8-12)28-2/h3-9,11,24H,1-2H3/p-1/b14-6+
• InChIKey: KHWFGGNORPUQMU-MKMNVTDBSA-M
• XLogP: 3.87
• TPSA: 121.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.42
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate?

The IUPAC name of 4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate (CID 7459825) is 4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate.

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

The canonical SMILES for 4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate is COc1cccc(-c2csc(/C(C#N)=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)n2)c1.

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

The InChIKey is KHWFGGNORPUQMU-MKMNVTDBSA-M. The full InChI is InChI=1S/C20H15N3O5S/c1-27-15-5-3-4-13(9-15)16-11-29-20(22-16)14(10-21)6-12-7-17(23(25)26)19(24)18(8-12)28-2/h3-9,11,24H,1-2H3/p-1/b14-6+.

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

4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate has a molecular weight of 408.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7459825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).