ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H19ClN2O5S — CID 3397970

About ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3397970) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3397970
• Molecular Formula: C20H19ClN2O5S
• Molecular Weight: 434.90 g/mol
• Exact Mass: 434.07
• IUPAC Name: ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2c(OC)cccc2OC)sc2cc(Cl)ccc21
• InChI: InChI=1S/C20H19ClN2O5S/c1-4-28-17(24)11-23-13-9-8-12(21)10-16(13)29-20(23)22-19(25)18-14(26-2)6-5-7-15(18)27-3/h5-10H,4,11H2,1-3H3/b22-20-
• InChIKey: KUGZSMVJOFNGDG-XDOYNYLZSA-N
• XLogP: 3.68
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.90
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3397970) is ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2c(OC)cccc2OC)sc2cc(Cl)ccc21.

What is the InChIKey of ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is KUGZSMVJOFNGDG-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-4-28-17(24)11-23-13-9-8-12(21)10-16(13)29-20(23)22-19(25)18-14(26-2)6-5-7-15(18)27-3/h5-10H,4,11H2,1-3H3/b22-20-.

What are the key properties of ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 434.90 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3397970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).