ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C23H26N2O3S — CID 40997398

About ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40997398) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40997398
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)cc2C)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C23H26N2O3S/c1-6-28-21(26)13-25-19-10-8-17(14(2)3)12-20(19)29-23(25)24-22(27)18-9-7-15(4)11-16(18)5/h7-12,14H,6,13H2,1-5H3/b24-23-
• InChIKey: QITKUBLWLKYFOF-VHXPQNKSSA-N
• XLogP: 4.75
• 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	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 40997398) is ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)cc2C)sc2cc(C(C)C)ccc21.

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

The InChIKey is QITKUBLWLKYFOF-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-6-28-21(26)13-25-19-10-8-17(14(2)3)12-20(19)29-23(25)24-22(27)18-9-7-15(4)11-16(18)5/h7-12,14H,6,13H2,1-5H3/b24-23-.

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

ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 410.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).