methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C23H26N2O3S — CID 41342709

About methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41342709) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41342709
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C23H26N2O3S/c1-14(2)17-8-9-19-20(11-17)29-23(25(19)13-22(27)28-5)24-21(26)12-18-10-15(3)6-7-16(18)4/h6-11,14H,12-13H2,1-5H3/b24-23-
• InChIKey: LJICMPFLQKUQEK-VHXPQNKSSA-N
• XLogP: 4.29
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 41342709) is methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2C)sc2cc(C(C)C)ccc21.

What is the InChIKey of methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is LJICMPFLQKUQEK-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-14(2)17-8-9-19-20(11-17)29-23(25(19)13-22(27)28-5)24-21(26)12-18-10-15(3)6-7-16(18)4/h6-11,14H,12-13H2,1-5H3/b24-23-.

What are the key properties of methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 410.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41342709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).