2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C22H18F6N2O4S — CID 138662833

About 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662833) has the molecular formula C22H18F6N2O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• PubChem CID: 138662833
• Molecular Formula: C22H18F6N2O4S
• Molecular Weight: 520.45 g/mol
• Exact Mass: 520.09
• IUPAC Name: 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• SMILES: Cc1c(Cc2cc3c(cc2C(F)(F)F)S(=O)(=O)N(C)CC3(F)F)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C22H18F6N2O4S/c1-11-14(15-7-13(23)3-4-18(15)30(11)9-20(31)32)5-12-6-17-19(8-16(12)22(26,27)28)35(33,34)29(2)10-21(17,24)25/h3-4,6-8H,5,9-10H2,1-2H3,(H,31,32)
• InChIKey: AKYUJBFTXVUMBT-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662833) is 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2cc3c(cc2C(F)(F)F)S(=O)(=O)N(C)CC3(F)F)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The InChIKey is AKYUJBFTXVUMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O4S/c1-11-14(15-7-13(23)3-4-18(15)30(11)9-20(31)32)5-12-6-17-19(8-16(12)22(26,27)28)35(33,34)29(2)10-21(17,24)25/h3-4,6-8H,5,9-10H2,1-2H3,(H,31,32).

What are the key properties of 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 520.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4,4-difluoro-2-methyl-1,1-dioxo-7-(trifluoromethyl)-3H-1λ6,2-benzothiazin-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).