3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C21H14F2N4O7S — CID 54589522

About 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 54589522) has the molecular formula C21H14F2N4O7S and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• PubChem CID: 54589522
• Molecular Formula: C21H14F2N4O7S
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.06
• IUPAC Name: 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• SMILES: Cc1cc(CN2C(=O)C3(c4cc([N+](=O)[O-])ccc42)N(c2ccc(F)c(F)c2)C(=O)CS3(=O)=O)no1
• InChI: InChI=1S/C21H14F2N4O7S/c1-11-6-12(24-34-11)9-25-18-5-3-14(27(30)31)7-15(18)21(20(25)29)26(19(28)10-35(21,32)33)13-2-4-16(22)17(23)8-13/h2-8H,9-10H2,1H3
• InChIKey: SAZFAZCKAUMRMQ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 143.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The IUPAC name of 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 54589522) is 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

What is the SMILES notation for 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The canonical SMILES for 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is Cc1cc(CN2C(=O)C3(c4cc([N+](=O)[O-])ccc42)N(c2ccc(F)c(F)c2)C(=O)CS3(=O)=O)no1.

What is the InChIKey of 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The InChIKey is SAZFAZCKAUMRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O7S/c1-11-6-12(24-34-11)9-25-18-5-3-14(27(30)31)7-15(18)21(20(25)29)26(19(28)10-35(21,32)33)13-2-4-16(22)17(23)8-13/h2-8H,9-10H2,1H3.

What are the key properties of 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 504.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]-5'-nitro-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 54589522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).