[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C23H22ClNO6S — CID 16596113

About [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 16596113) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• PubChem CID: 16596113
• Molecular Formula: C23H22ClNO6S
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.09
• IUPAC Name: [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)cc(OC)c1OC
• InChI: InChI=1S/C23H22ClNO6S/c1-27-19-10-15(11-20(28-2)23(19)29-3)4-9-22(26)31-12-17-14-32-21(25-17)13-30-18-7-5-16(24)6-8-18/h4-11,14H,12-13H2,1-3H3/b9-4+
• InChIKey: ZWFZIZNDFHZQMS-RUDMXATFSA-N
• XLogP: 5.16
• TPSA: 76.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.95
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 16596113) is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)cc(OC)c1OC.

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

The InChIKey is ZWFZIZNDFHZQMS-RUDMXATFSA-N. The full InChI is InChI=1S/C23H22ClNO6S/c1-27-19-10-15(11-20(28-2)23(19)29-3)4-9-22(26)31-12-17-14-32-21(25-17)13-30-18-7-5-16(24)6-8-18/h4-11,14H,12-13H2,1-3H3/b9-4+.

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

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 475.95 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16596113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).