methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate

C21H22N2O4S2 — CID 16913108

About methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16913108) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16913108
• Molecular Formula: C21H22N2O4S2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.10
• IUPAC Name: methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(SC)ccc21
• InChI: InChI=1S/C21H22N2O4S2/c1-13-5-8-17(26-2)14(9-13)10-19(24)22-21-23(12-20(25)27-3)16-7-6-15(28-4)11-18(16)29-21/h5-9,11H,10,12H2,1-4H3/b22-21-
• InChIKey: UDGVJFHVIFKJHN-DQRAZIAOSA-N
• XLogP: 3.58
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate (CID 16913108) is methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(SC)ccc21.

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

The InChIKey is UDGVJFHVIFKJHN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-13-5-8-17(26-2)14(9-13)10-19(24)22-21-23(12-20(25)27-3)16-7-6-15(28-4)11-18(16)29-21/h5-9,11H,10,12H2,1-4H3/b22-21-.

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

methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 430.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16913108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).