ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H19N3O3S2 — CID 49321309

About ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 49321309) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 49321309
• Molecular Formula: C20H19N3O3S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.09
• IUPAC Name: ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)/C=C/c2cscn2)nc1C
• InChI: InChI=1S/C20H19N3O3S2/c1-3-26-19(25)18-14(2)22-20(28-18)23(11-15-7-5-4-6-8-15)17(24)10-9-16-12-27-13-21-16/h4-10,12-13H,3,11H2,1-2H3/b10-9+
• InChIKey: OLWDKRLNNISMOA-MDZDMXLPSA-N
• XLogP: 4.33
• TPSA: 72.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	4.33
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 ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 49321309) is ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)/C=C/c2cscn2)nc1C.

What is the InChIKey of ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is OLWDKRLNNISMOA-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-3-26-19(25)18-14(2)22-20(28-18)23(11-15-7-5-4-6-8-15)17(24)10-9-16-12-27-13-21-16/h4-10,12-13H,3,11H2,1-2H3/b10-9+.

What are the key properties of ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[(E)-3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 49321309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).