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

C27H26N2O3S — CID 19227067

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

(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 19227067) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 19227067
• Molecular Formula: C27H26N2O3S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.17
• IUPAC Name: (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1C
• InChI: InChI=1S/C27H26N2O3S/c1-17-13-19(3)26-24(14-17)33-27(29-26)28-25(30)12-10-20-9-11-22(23(15-20)31-4)32-16-21-8-6-5-7-18(21)2/h5-15H,16H2,1-4H3,(H,28,29,30)/b12-10+
• InChIKey: LOAYQXCMLMHDOO-ZRDIBKRKSA-N
• XLogP: 6.46
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 19227067) is (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1C.

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

The InChIKey is LOAYQXCMLMHDOO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-17-13-19(3)26-24(14-17)33-27(29-26)28-25(30)12-10-20-9-11-22(23(15-20)31-4)32-16-21-8-6-5-7-18(21)2/h5-15H,16H2,1-4H3,(H,28,29,30)/b12-10+.

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

(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 458.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 19227067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).