[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C26H22N2O5S — CID 2352385

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2352385) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 2352385
• Molecular Formula: C26H22N2O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1O
• InChI: InChI=1S/C26H22N2O5S/c1-16-3-10-20-23(13-16)34-26(28-20)18-6-8-19(9-7-18)27-24(30)15-33-25(31)12-5-17-4-11-21(29)22(14-17)32-2/h3-14,29H,15H2,1-2H3,(H,27,30)/b12-5+
• InChIKey: SPZOKHXGKRFLPG-LFYBBSHMSA-N
• XLogP: 5.18
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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 [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2352385) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1O.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is SPZOKHXGKRFLPG-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-16-3-10-20-23(13-16)34-26(28-20)18-6-8-19(9-7-18)27-24(30)15-33-25(31)12-5-17-4-11-21(29)22(14-17)32-2/h3-14,29H,15H2,1-2H3,(H,27,30)/b12-5+.

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 474.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2352385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).