2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium

C29H35F2N2O6S+ — CID 163784556

About 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium

2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium (PubChem CID 163784556) has the molecular formula C29H35F2N2O6S+ and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium
• PubChem CID: 163784556
• Molecular Formula: C29H35F2N2O6S+
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium
• SMILES: COc1cc2sc(CCC(=O)C3(CC(=O)O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCOCC[N+](C)(C)C
• InChI: InChI=1S/C29H34F2N2O6S/c1-33(2,3)7-8-38-9-10-39-24-13-22-25(14-23(24)37-4)40-27(32-22)6-5-26(34)29(17-28(35)36)15-18-11-20(30)21(31)12-19(18)16-29/h11-14H,5-10,15-17H2,1-4H3/p+1
• InChIKey: MRKKLZVUIBQOSX-UHFFFAOYSA-O
• XLogP: 4.45
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium (CID 163784556) is 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium is COc1cc2sc(CCC(=O)C3(CC(=O)O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCOCC[N+](C)(C)C.

What is the InChIKey of 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium?

The InChIKey is MRKKLZVUIBQOSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34F2N2O6S/c1-33(2,3)7-8-38-9-10-39-24-13-22-25(14-23(24)37-4)40-27(32-22)6-5-26(34)29(17-28(35)36)15-18-11-20(30)21(31)12-19(18)16-29/h11-14H,5-10,15-17H2,1-4H3/p+1.

What are the key properties of 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium?

2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 577.67 g/mol, XLogP of 4.45, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[3-[2-(carboxymethyl)-5,6-difluoro-1,3-dihydroinden-2-yl]-3-oxopropyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 163784556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).