2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C20H17FN2O4S2 — CID 54137919

About 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54137919) has the molecular formula C20H17FN2O4S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
• PubChem CID: 54137919
• Molecular Formula: C20H17FN2O4S2
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.06
• IUPAC Name: 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
• SMILES: CCOc1ccc2c(c1)SC(CC(=O)O)C(=O)N2Cc1nc2c(F)cccc2s1
• InChI: InChI=1S/C20H17FN2O4S2/c1-2-27-11-6-7-13-15(8-11)28-16(9-18(24)25)20(26)23(13)10-17-22-19-12(21)4-3-5-14(19)29-17/h3-8,16H,2,9-10H2,1H3,(H,24,25)
• InChIKey: NZAKPKWPVCQDBW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?

The IUPAC name of 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54137919) is 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

What is the SMILES notation for 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?

The canonical SMILES for 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is CCOc1ccc2c(c1)SC(CC(=O)O)C(=O)N2Cc1nc2c(F)cccc2s1.

What is the InChIKey of 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?

The InChIKey is NZAKPKWPVCQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S2/c1-2-27-11-6-7-13-15(8-11)28-16(9-18(24)25)20(26)23(13)10-17-22-19-12(21)4-3-5-14(19)29-17/h3-8,16H,2,9-10H2,1H3,(H,24,25).

What are the key properties of 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?

2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 432.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54137919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).