2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide

C26H17Cl2N3O5S — CID 44946272

About 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide (PubChem CID 44946272) has the molecular formula C26H17Cl2N3O5S and a molecular weight of 554.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
• PubChem CID: 44946272
• Molecular Formula: C26H17Cl2N3O5S
• Molecular Weight: 554.41 g/mol
• Exact Mass: 553.03
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
• SMILES: COc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)COc3ccc(Cl)cc3Cl)sc2c1
• InChI: InChI=1S/C26H17Cl2N3O5S/c1-34-17-7-8-20-23(11-17)37-26(30-20)31(24(32)14-36-22-9-6-16(27)10-19(22)28)29-12-15-13-35-21-5-3-2-4-18(21)25(15)33/h2-13H,14H2,1H3/b29-12+
• InChIKey: MZVVOZISKMYJST-XKJRVUDJSA-N
• XLogP: 6.16
• TPSA: 94.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.41
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide (CID 44946272) is 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide is COc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)COc3ccc(Cl)cc3Cl)sc2c1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide?

The InChIKey is MZVVOZISKMYJST-XKJRVUDJSA-N. The full InChI is InChI=1S/C26H17Cl2N3O5S/c1-34-17-7-8-20-23(11-17)37-26(30-20)31(24(32)14-36-22-9-6-16(27)10-19(22)28)29-12-15-13-35-21-5-3-2-4-18(21)25(15)33/h2-13H,14H2,1H3/b29-12+.

What are the key properties of 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide?

2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide has a molecular weight of 554.41 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 44946272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).