2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide

C19H17Cl3N2O3S — CID 41202828

About 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide

2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41202828) has the molecular formula C19H17Cl3N2O3S and a molecular weight of 459.78 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
• PubChem CID: 41202828
• Molecular Formula: C19H17Cl3N2O3S
• Molecular Weight: 459.78 g/mol
• Exact Mass: 458.00
• IUPAC Name: 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
• SMILES: CCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C19H17Cl3N2O3S/c1-2-26-8-7-24-18-15(22)9-13(21)10-16(18)28-19(24)23-17(25)11-27-14-5-3-12(20)4-6-14/h3-6,9-10H,2,7-8,11H2,1H3/b23-19-
• InChIKey: BVFDUJXROCPHHE-NMWGTECJSA-N
• XLogP: 5.21
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.78
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (CID 41202828) is 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is CCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The InChIKey is BVFDUJXROCPHHE-NMWGTECJSA-N. The full InChI is InChI=1S/C19H17Cl3N2O3S/c1-2-26-8-7-24-18-15(22)9-13(21)10-16(18)28-19(24)23-17(25)11-27-14-5-3-12(20)4-6-14/h3-6,9-10H,2,7-8,11H2,1H3/b23-19-.

What are the key properties of 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 459.78 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41202828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).