ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H26N2O7S — CID 5018702

About ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5018702) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5018702
• Molecular Formula: C26H26N2O7S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.15
• IUPAC Name: ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)C=Cc2ccc(O)c(OC)c2)nc1C
• InChI: InChI=1S/C26H26N2O7S/c1-4-34-25(32)24-17(2)27-26(36-24)28(15-19-8-6-5-7-9-19)22(30)16-35-23(31)13-11-18-10-12-20(29)21(14-18)33-3/h5-14,29H,4,15-16H2,1-3H3
• InChIKey: OUGKREFIRBTTJB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 5018702) is ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)C=Cc2ccc(O)c(OC)c2)nc1C.

What is the InChIKey of ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is OUGKREFIRBTTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-4-34-25(32)24-17(2)27-26(36-24)28(15-19-8-6-5-7-9-19)22(30)16-35-23(31)13-11-18-10-12-20(29)21(14-18)33-3/h5-14,29H,4,15-16H2,1-3H3.

What are the key properties of ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5018702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).