ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C20H18Cl2N2O5S — CID 41092076

About ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41092076) has the molecular formula C20H18Cl2N2O5S and a molecular weight of 469.35 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41092076
• Molecular Formula: C20H18Cl2N2O5S
• Molecular Weight: 469.35 g/mol
• Exact Mass: 468.03
• IUPAC Name: ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C20H18Cl2N2O5S/c1-4-29-18(25)10-24-14-8-15(27-2)16(28-3)9-17(14)30-20(24)23-19(26)12-6-5-11(21)7-13(12)22/h5-9H,4,10H2,1-3H3/b23-20-
• InChIKey: FLARJLSFALHGFW-ATJXCDBQSA-N
• XLogP: 4.33
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.35
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41092076) is ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(OC)c(OC)cc21.

What is the InChIKey of ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FLARJLSFALHGFW-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18Cl2N2O5S/c1-4-29-18(25)10-24-14-8-15(27-2)16(28-3)9-17(14)30-20(24)23-19(26)12-6-5-11(21)7-13(12)22/h5-9H,4,10H2,1-3H3/b23-20-.

What are the key properties of ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 469.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41092076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).