(E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

C28H25N3O4S — CID 6176259

About (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 6176259) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 6176259
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: CCOc1ccc2nc(NC(=O)/C(C#N)=C/c3ccc(OCc4ccccc4C)c(OC)c3)sc2c1
• InChI: InChI=1S/C28H25N3O4S/c1-4-34-22-10-11-23-26(15-22)36-28(30-23)31-27(32)21(16-29)13-19-9-12-24(25(14-19)33-3)35-17-20-8-6-5-7-18(20)2/h5-15H,4,17H2,1-3H3,(H,30,31,32)/b21-13+
• InChIKey: MXTJXJVOUIGDNX-FYJGNVAPSA-N
• XLogP: 6.14
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 6176259) is (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is CCOc1ccc2nc(NC(=O)/C(C#N)=C/c3ccc(OCc4ccccc4C)c(OC)c3)sc2c1.

What is the InChIKey of (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is MXTJXJVOUIGDNX-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-4-34-22-10-11-23-26(15-22)36-28(30-23)31-27(32)21(16-29)13-19-9-12-24(25(14-19)33-3)35-17-20-8-6-5-7-18(20)2/h5-15H,4,17H2,1-3H3,(H,30,31,32)/b21-13+.

What are the key properties of (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

(E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 499.59 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 6176259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).