methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C21H22N2O4S — CID 43939635

About methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939635) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43939635
• Molecular Formula: C21H22N2O4S
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.13
• IUPAC Name: methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)COc2ccccc2C)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C21H22N2O4S/c1-13-9-15(3)20-16(10-13)23(11-19(25)26-4)21(28-20)22-18(24)12-27-17-8-6-5-7-14(17)2/h5-10H,11-12H2,1-4H3/b22-21-
• InChIKey: PSPLQLZKUQTRAD-DQRAZIAOSA-N
• XLogP: 3.31
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43939635) is methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2ccccc2C)sc2c(C)cc(C)cc21.

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

The InChIKey is PSPLQLZKUQTRAD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-9-15(3)20-16(10-13)23(11-19(25)26-4)21(28-20)22-18(24)12-27-17-8-6-5-7-14(17)2/h5-10H,11-12H2,1-4H3/b22-21-.

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

methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).