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 146469482

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 146469482) 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: 146469482
• 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(N(C)C(=O)C2(CC(=O)O)Cc3cc(F)c(F)cc3C2)n1
• InChI: InChI=1S/C30H33F2N3O6S/c1-34(28(38)30(17-27(36)37)15-19-12-23(31)24(32)13-20(19)16-30)29-33-25(18-42-29)22-5-4-21(14-26(22)39-3)41-11-8-35(2)6-9-40-10-7-35/h4-5,12-14,18H,6-11,15-17H2,1-3H3/p+1
• InChIKey: BZIVJKHECVSAMR-UHFFFAOYSA-O
• XLogP: 4.18
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	4.18
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-[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 146469482) 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(N(C)C(=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 BZIVJKHECVSAMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33F2N3O6S/c1-34(28(38)30(17-27(36)37)15-19-12-23(31)24(32)13-20(19)16-30)29-33-25(18-42-29)22-5-4-21(14-26(22)39-3)41-11-8-35(2)6-9-40-10-7-35/h4-5,12-14,18H,6-11,15-17H2,1-3H3/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 4.18, 10 rotatable bonds, 1 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 146469482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).