methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C23H16Cl2N2O4S — CID 43942209

About methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942209) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942209
• Molecular Formula: C23H16Cl2N2O4S
• Molecular Weight: 487.36 g/mol
• Exact Mass: 486.02
• IUPAC Name: methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C23H16Cl2N2O4S/c1-30-20(28)13-27-21-18(25)11-15(24)12-19(21)32-23(27)26-22(29)14-6-5-9-17(10-14)31-16-7-3-2-4-8-16/h2-12H,13H2,1H3/b26-23-
• InChIKey: NEPHGAPDSXMPAT-RWEWTDSWSA-N
• XLogP: 5.72
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43942209) is methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is NEPHGAPDSXMPAT-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c1-30-20(28)13-27-21-18(25)11-15(24)12-19(21)32-23(27)26-22(29)14-6-5-9-17(10-14)31-16-7-3-2-4-8-16/h2-12H,13H2,1H3/b26-23-.

What are the key properties of methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 487.36 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).