methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H19N3O5S — CID 4688753

About methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4688753) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4688753
• Molecular Formula: C20H19N3O5S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.10
• IUPAC Name: methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C20H19N3O5S/c1-12(24)21-14-7-8-16-17(10-14)29-20(23(16)11-18(25)28-3)22-19(26)13-5-4-6-15(9-13)27-2/h4-10H,11H2,1-3H3,(H,21,24)/b22-20-
• InChIKey: GWGWWLMHQVVSFX-XDOYNYLZSA-N
• XLogP: 2.58
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4688753) is methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(NC(C)=O)ccc21.

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

The InChIKey is GWGWWLMHQVVSFX-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12(24)21-14-7-8-16-17(10-14)29-20(23(16)11-18(25)28-3)22-19(26)13-5-4-6-15(9-13)27-2/h4-10H,11H2,1-3H3,(H,21,24)/b22-20-.

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

methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 413.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4688753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).