methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C22H24N2O3S2 — CID 41362849

About methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41362849) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41362849
• Molecular Formula: C22H24N2O3S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.12
• IUPAC Name: methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(SC)ccc21
• InChI: InChI=1S/C22H24N2O3S2/c1-14(2)16-7-5-15(6-8-16)11-20(25)23-22-24(13-21(26)27-3)18-10-9-17(28-4)12-19(18)29-22/h5-10,12,14H,11,13H2,1-4H3/b23-22-
• InChIKey: ZYLCLIJQBSJEKU-FCQUAONHSA-N
• XLogP: 4.39
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41362849) is methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(SC)ccc21.

What is the InChIKey of methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is ZYLCLIJQBSJEKU-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-14(2)16-7-5-15(6-8-16)11-20(25)23-22-24(13-21(26)27-3)18-10-9-17(28-4)12-19(18)29-22/h5-10,12,14H,11,13H2,1-4H3/b23-22-.

What are the key properties of methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 428.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41362849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).