2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid

C19H11F5N2O3S2 — CID 10096441

About 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 10096441) has the molecular formula C19H11F5N2O3S2 and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid
• PubChem CID: 10096441
• Molecular Formula: C19H11F5N2O3S2
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.01
• IUPAC Name: 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid
• SMILES: O=C(O)CC1Sc2cc(C(F)(F)F)ccc2N(Cc2nc3c(F)c(F)ccc3s2)C1=O
• InChI: InChI=1S/C19H11F5N2O3S2/c20-9-2-4-11-17(16(9)21)25-14(31-11)7-26-10-3-1-8(19(22,23)24)5-12(10)30-13(18(26)29)6-15(27)28/h1-5,13H,6-7H2,(H,27,28)
• InChIKey: IZZBCIJZPFKPRL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid?

The IUPAC name of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid (CID 10096441) is 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid is O=C(O)CC1Sc2cc(C(F)(F)F)ccc2N(Cc2nc3c(F)c(F)ccc3s2)C1=O.

What is the InChIKey of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid?

The InChIKey is IZZBCIJZPFKPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N2O3S2/c20-9-2-4-11-17(16(9)21)25-14(31-11)7-26-10-3-1-8(19(22,23)24)5-12(10)30-13(18(26)29)6-15(27)28/h1-5,13H,6-7H2,(H,27,28).

What are the key properties of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid?

2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 474.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 10096441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).