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

C21H26N2O5S — CID 75535943

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

methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 75535943) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
• PubChem CID: 75535943
• Molecular Formula: C21H26N2O5S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.16
• IUPAC Name: methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
• SMILES: CCOCC(C(=O)OC)N(C)C(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1
• InChI: InChI=1S/C21H26N2O5S/c1-5-27-13-19(21(25)26-4)23(3)20(24)11-8-16-6-9-18(10-7-16)28-12-17-14-29-15(2)22-17/h6-11,14,19H,5,12-13H2,1-4H3/b11-8+
• InChIKey: HDAHZHZNZGPXJZ-DHZHZOJOSA-N
• XLogP: 3.08
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate (CID 75535943) is methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate.

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

The canonical SMILES for methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate is CCOCC(C(=O)OC)N(C)C(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1.

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

The InChIKey is HDAHZHZNZGPXJZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-27-13-19(21(25)26-4)23(3)20(24)11-8-16-6-9-18(10-7-16)28-12-17-14-29-15(2)22-17/h6-11,14,19H,5,12-13H2,1-4H3/b11-8+.

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

methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 418.52 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 75535943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).