7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C26H19F2N5O7S — CID 73013495

About 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 73013495) has the molecular formula C26H19F2N5O7S and a molecular weight of 583.53 g/mol. Its IUPAC name is 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 73013495
• Molecular Formula: C26H19F2N5O7S
• Molecular Weight: 583.53 g/mol
• Exact Mass: 583.10
• IUPAC Name: 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2n3CS2)CC1
• InChI: InChI=1S/C26H19F2N5O7S/c1-12-19(22(29-40-12)20-14(27)3-2-4-15(20)28)24(35)31-7-5-30(6-8-31)17-10-16-13(9-18(17)33(38)39)23(34)21(26(36)37)25-32(16)11-41-25/h2-4,9-10H,5-8,11H2,1H3,(H,36,37)
• InChIKey: HASCDXUGKRTSSZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 152.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 73013495) is 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2n3CS2)CC1.

What is the InChIKey of 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The InChIKey is HASCDXUGKRTSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O7S/c1-12-19(22(29-40-12)20-14(27)3-2-4-15(20)28)24(35)31-7-5-30(6-8-31)17-10-16-13(9-18(17)33(38)39)23(34)21(26(36)37)25-32(16)11-41-25/h2-4,9-10H,5-8,11H2,1H3,(H,36,37).

What are the key properties of 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 583.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 73013495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).