methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C24H18Cl2N2O3S — CID 43942152

About methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942152) has the molecular formula C24H18Cl2N2O3S and a molecular weight of 485.39 g/mol. Its IUPAC name is methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942152
• Molecular Formula: C24H18Cl2N2O3S
• Molecular Weight: 485.39 g/mol
• Exact Mass: 484.04
• IUPAC Name: methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C24H18Cl2N2O3S/c1-31-19(29)14-28-22-18(13-12-17(25)21(22)26)32-24(28)27-23(30)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,20H,14H2,1H3/b27-24-
• InChIKey: XQLYKNCXYMVNOX-PNHLSOANSA-N
• XLogP: 5.44
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43942152) is methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2ccc(Cl)c(Cl)c21.

What is the InChIKey of methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is XQLYKNCXYMVNOX-PNHLSOANSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3S/c1-31-19(29)14-28-22-18(13-12-17(25)21(22)26)32-24(28)27-23(30)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,20H,14H2,1H3/b27-24-.

What are the key properties of methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 485.39 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).