2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium

C27H32F2N3O5S+ — CID 166768124

About 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium

2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium (PubChem CID 166768124) has the molecular formula C27H32F2N3O5S+ and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium
• PubChem CID: 166768124
• Molecular Formula: C27H32F2N3O5S+
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.20
• IUPAC Name: 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium
• SMILES: COC(=O)CC1(C(=O)NCc2nc3cc(OCC[N+](C)(C)C)c(OC)cc3s2)Cc2cc(F)c(F)cc2C1
• InChI: InChI=1S/C27H31F2N3O5S/c1-32(2,3)6-7-37-22-10-20-23(11-21(22)35-4)38-24(31-20)15-30-26(34)27(14-25(33)36-5)12-16-8-18(28)19(29)9-17(16)13-27/h8-11H,6-7,12-15H2,1-5H3/p+1
• InChIKey: BNXXNTUZNJTRSO-UHFFFAOYSA-O
• XLogP: 3.63
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium?

The IUPAC name of 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium (CID 166768124) is 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium is COC(=O)CC1(C(=O)NCc2nc3cc(OCC[N+](C)(C)C)c(OC)cc3s2)Cc2cc(F)c(F)cc2C1.

What is the InChIKey of 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium?

The InChIKey is BNXXNTUZNJTRSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31F2N3O5S/c1-32(2,3)6-7-37-22-10-20-23(11-21(22)35-4)38-24(31-20)15-30-26(34)27(14-25(33)36-5)12-16-8-18(28)19(29)9-17(16)13-27/h8-11H,6-7,12-15H2,1-5H3/p+1.

What are the key properties of 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium?

2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium has a molecular weight of 548.63 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[[5,6-difluoro-2-(2-methoxy-2-oxoethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethyl-trimethylazanium is sourced from PubChem (CID 166768124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).