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

C24H28N2O6S2 — CID 16838232

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

ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16838232) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16838232
• Molecular Formula: C24H28N2O6S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.14
• IUPAC Name: ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C24H28N2O6S2/c1-5-31-18-9-12-20-21(14-18)33-24(26(20)15-23(28)32-6-2)25-22(27)13-17-7-10-19(11-8-17)34(29,30)16(3)4/h7-12,14,16H,5-6,13,15H2,1-4H3/b25-24-
• InChIKey: MQMTYMYUSXIKRI-IZHYLOQSSA-N
• XLogP: 3.52
• TPSA: 104.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16838232) is ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OCC)ccc21.

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

The InChIKey is MQMTYMYUSXIKRI-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-5-31-18-9-12-20-21(14-18)33-24(26(20)15-23(28)32-6-2)25-22(27)13-17-7-10-19(11-8-17)34(29,30)16(3)4/h7-12,14,16H,5-6,13,15H2,1-4H3/b25-24-.

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

ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 504.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16838232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).