[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C22H20ClNO5S — CID 41070520

About [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 41070520) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 41070520
• Molecular Formula: C22H20ClNO5S
• Molecular Weight: 445.92 g/mol
• Exact Mass: 445.08
• IUPAC Name: [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cccc(-c2nc(COC(=O)/C=C/c3cc(Cl)c(OC)c(OC)c3)cs2)c1
• InChI: InChI=1S/C22H20ClNO5S/c1-26-17-6-4-5-15(11-17)22-24-16(13-30-22)12-29-20(25)8-7-14-9-18(23)21(28-3)19(10-14)27-2/h4-11,13H,12H2,1-3H3/b8-7+
• InChIKey: OGJNSGKMJKVPNS-BQYQJAHWSA-N
• XLogP: 5.25
• TPSA: 66.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.92
LogP ≤ 5	5.25
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 [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 41070520) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cccc(-c2nc(COC(=O)/C=C/c3cc(Cl)c(OC)c(OC)c3)cs2)c1.

What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is OGJNSGKMJKVPNS-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-26-17-6-4-5-15(11-17)22-24-16(13-30-22)12-29-20(25)8-7-14-9-18(23)21(28-3)19(10-14)27-2/h4-11,13H,12H2,1-3H3/b8-7+.

What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 445.92 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 41070520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).