methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C22H20N2O5S — CID 40888657

About methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40888657) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40888657
• Molecular Formula: C22H20N2O5S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.11
• IUPAC Name: methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C22H20N2O5S/c1-12-8-13(2)20-15(9-12)24(11-18(25)28-4)22(30-20)23-21(26)17-10-14-6-5-7-16(27-3)19(14)29-17/h5-10H,11H2,1-4H3/b23-22-
• InChIKey: COTBGDHOQFFCHX-FCQUAONHSA-N
• XLogP: 3.99
• TPSA: 83.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 40888657) is methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2c(C)cc(C)cc21.

What is the InChIKey of methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is COTBGDHOQFFCHX-FCQUAONHSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-12-8-13(2)20-15(9-12)24(11-18(25)28-4)22(30-20)23-21(26)17-10-14-6-5-7-16(27-3)19(14)29-17/h5-10H,11H2,1-4H3/b23-22-.

What are the key properties of methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 424.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40888657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).