2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid

C30H28F3N2O5S+ — CID 162159530

About 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid

2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid (PubChem CID 162159530) has the molecular formula C30H28F3N2O5S+ and a molecular weight of 585.62 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid
• PubChem CID: 162159530
• Molecular Formula: C30H28F3N2O5S+
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.17
• IUPAC Name: 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid
• SMILES: Cc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCCCC4)C=C3S(=O)(=O)c3cc(N4CCOCC4)ccc32)c1F
• InChI: InChI=1S/C30H27F3N2O5S/c1-17-27(31)25(26(30(36)37)29(33)28(17)32)24-20-7-5-18(34-9-3-2-4-10-34)15-22(20)41(38,39)23-16-19(6-8-21(23)24)35-11-13-40-14-12-35/h5-8,15-16H,2-4,9-14H2,1H3/p+1
• InChIKey: VBBQHNMXVGARMH-UHFFFAOYSA-O
• XLogP: 4.63
• TPSA: 86.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid?

The IUPAC name of 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid (CID 162159530) is 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid.

What is the SMILES notation for 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid?

The canonical SMILES for 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid is Cc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCCCC4)C=C3S(=O)(=O)c3cc(N4CCOCC4)ccc32)c1F.

What is the InChIKey of 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid?

The InChIKey is VBBQHNMXVGARMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27F3N2O5S/c1-17-27(31)25(26(30(36)37)29(33)28(17)32)24-20-7-5-18(34-9-3-2-4-10-34)15-22(20)41(38,39)23-16-19(6-8-21(23)24)35-11-13-40-14-12-35/h5-8,15-16H,2-4,9-14H2,1H3/p+1.

What are the key properties of 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid?

2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid has a molecular weight of 585.62 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid is sourced from PubChem (CID 162159530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).