2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C30H34F2N3O6S+ — CID 146452133

About 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 146452133) has the molecular formula C30H34F2N3O6S+ and a molecular weight of 602.68 g/mol. Its IUPAC name is 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 146452133
• Molecular Formula: C30H34F2N3O6S+
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: COc1cc(OCC[N+]2(C)CCOCC2)ccc1-c1csc(CNC(=O)C2(CC(=O)O)Cc3cc(F)c(F)cc3C2)n1
• InChI: InChI=1S/C30H33F2N3O6S/c1-35(5-8-40-9-6-35)7-10-41-21-3-4-22(26(13-21)39-2)25-18-42-27(34-25)17-33-29(38)30(16-28(36)37)14-19-11-23(31)24(32)12-20(19)15-30/h3-4,11-13,18H,5-10,14-17H2,1-2H3,(H-,33,36,37,38)/p+1
• InChIKey: LZPPZABYBAVLJS-UHFFFAOYSA-O
• XLogP: 3.83
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
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-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 146452133) is 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is COc1cc(OCC[N+]2(C)CCOCC2)ccc1-c1csc(CNC(=O)C2(CC(=O)O)Cc3cc(F)c(F)cc3C2)n1.

What is the InChIKey of 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is LZPPZABYBAVLJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33F2N3O6S/c1-35(5-8-40-9-6-35)7-10-41-21-3-4-22(26(13-21)39-2)25-18-42-27(34-25)17-33-29(38)30(16-28(36)37)14-19-11-23(31)24(32)12-20(19)15-30/h3-4,11-13,18H,5-10,14-17H2,1-2H3,(H-,33,36,37,38)/p+1.

What are the key properties of 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 602.68 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 146452133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).