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

C21H20Cl2N2O6S — CID 41203814

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

ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41203814) has the molecular formula C21H20Cl2N2O6S and a molecular weight of 499.37 g/mol. Its IUPAC name is ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41203814
• Molecular Formula: C21H20Cl2N2O6S
• Molecular Weight: 499.37 g/mol
• Exact Mass: 498.04
• IUPAC Name: ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C21H20Cl2N2O6S/c1-5-31-17(26)10-25-18-13(23)8-12(22)9-16(18)32-21(25)24-20(27)11-6-14(28-2)19(30-4)15(7-11)29-3/h6-9H,5,10H2,1-4H3/b24-21-
• InChIKey: HDNOHGUBGZTPHR-FLFQWRMESA-N
• XLogP: 4.34
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.37
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41203814) is ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Cl)cc(Cl)c21.

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

The InChIKey is HDNOHGUBGZTPHR-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20Cl2N2O6S/c1-5-31-17(26)10-25-18-13(23)8-12(22)9-16(18)32-21(25)24-20(27)11-6-14(28-2)19(30-4)15(7-11)29-3/h6-9H,5,10H2,1-4H3/b24-21-.

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

ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 499.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41203814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).