methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate

C25H26N2O4S — CID 55514232

About methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate

methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 55514232) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
• PubChem CID: 55514232
• Molecular Formula: C25H26N2O4S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
• SMILES: COC(=O)CCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1OCc1csc(C)n1
• InChI: InChI=1S/C25H26N2O4S/c1-19-26-22(18-32-19)17-31-23-11-7-6-10-21(23)12-13-24(28)27(15-14-25(29)30-2)16-20-8-4-3-5-9-20/h3-13,18H,14-17H2,1-2H3/b13-12+
• InChIKey: GHGJWZPUFXRIEJ-OUKQBFOZSA-N
• XLogP: 4.64
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate?

The IUPAC name of methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate (CID 55514232) is methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate?

The canonical SMILES for methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1OCc1csc(C)n1.

What is the InChIKey of methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate?

The InChIKey is GHGJWZPUFXRIEJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-19-26-22(18-32-19)17-31-23-11-7-6-10-21(23)12-13-24(28)27(15-14-25(29)30-2)16-20-8-4-3-5-9-20/h3-13,18H,14-17H2,1-2H3/b13-12+.

What are the key properties of methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate?

methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 450.56 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 55514232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).