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

C28H25N3O9S — CID 72664813

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

2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 72664813) has the molecular formula C28H25N3O9S and a molecular weight of 579.59 g/mol. Its IUPAC name is 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 72664813
• Molecular Formula: C28H25N3O9S
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1
• InChI: InChI=1S/C28H25N3O9S/c1-36-21-9-6-16(5-8-20(32)17-12-23(37-2)27(39-4)24(13-17)38-3)11-22(21)40-15-26(33)30-28-29-19-14-18(31(34)35)7-10-25(19)41-28/h5-14H,15H2,1-4H3,(H,29,30,33)
• InChIKey: NPQPXZZFCWVSGY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 148.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide (CID 72664813) is 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide is COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1.

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

The InChIKey is NPQPXZZFCWVSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O9S/c1-36-21-9-6-16(5-8-20(32)17-12-23(37-2)27(39-4)24(13-17)38-3)11-22(21)40-15-26(33)30-28-29-19-14-18(31(34)35)7-10-25(19)41-28/h5-14H,15H2,1-4H3,(H,29,30,33).

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

2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 579.59 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 72664813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).