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

C21H20F2N2O5S2 — CID 16838221

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

methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16838221) has the molecular formula C21H20F2N2O5S2 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16838221
• Molecular Formula: C21H20F2N2O5S2
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.08
• IUPAC Name: methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C21H20F2N2O5S2/c1-12(2)32(28,29)15-6-4-13(5-7-15)8-18(26)24-21-25(11-19(27)30-3)20-16(23)9-14(22)10-17(20)31-21/h4-7,9-10,12H,8,11H2,1-3H3/b24-21-
• InChIKey: PIBSUEIPRQUFGH-FLFQWRMESA-N
• XLogP: 3.01
• TPSA: 94.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16838221) is methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(F)cc(F)c21.

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

The InChIKey is PIBSUEIPRQUFGH-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20F2N2O5S2/c1-12(2)32(28,29)15-6-4-13(5-7-15)8-18(26)24-21-25(11-19(27)30-3)20-16(23)9-14(22)10-17(20)31-21/h4-7,9-10,12H,8,11H2,1-3H3/b24-21-.

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

methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 482.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16838221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).