2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide

C29H28N2O7S — CID 70696449

About 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide

2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 70696449) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 70696449
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
• SMILES: COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1ccc2nc(C)sc2c1
• InChI: InChI=1S/C29H28N2O7S/c1-17-30-21-9-8-20(15-27(21)39-17)31-28(33)16-38-24-12-18(7-11-23(24)34-2)6-10-22(32)19-13-25(35-3)29(37-5)26(14-19)36-4/h6-15H,16H2,1-5H3,(H,31,33)/b10-6+
• InChIKey: PTWFVVSKZUJGFS-UXBLZVDNSA-N
• XLogP: 5.55
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.55
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 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide (CID 70696449) is 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide is COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1ccc2nc(C)sc2c1.

What is the InChIKey of 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is PTWFVVSKZUJGFS-UXBLZVDNSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-17-30-21-9-8-20(15-27(21)39-17)31-28(33)16-38-24-12-18(7-11-23(24)34-2)6-10-22(32)19-13-25(35-3)29(37-5)26(14-19)36-4/h6-15H,16H2,1-5H3,(H,31,33)/b10-6+.

What are the key properties of 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?

2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 548.62 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 70696449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).