7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C22H21FN8O5S — CID 157165238

About 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 157165238) has the molecular formula C22H21FN8O5S and a molecular weight of 528.53 g/mol. Its IUPAC name is 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 157165238
• Molecular Formula: C22H21FN8O5S
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.13
• IUPAC Name: 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: [H]/N=C(\N)C(N)=Nc1nc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)c3n4C(C)S3)CC2)co1
• InChI: InChI=1S/C22H21FN8O5S/c1-9-31-13-7-14(11(23)6-10(13)16(32)15(21(34)35)20(31)37-9)29-2-4-30(5-3-29)19(33)12-8-36-22(27-12)28-18(26)17(24)25/h6-9H,2-5H2,1H3,(H3,24,25)(H,34,35)(H2,26,27,28)
• InChIKey: FSEUQAJWFCIZHO-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 197.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 157165238) is 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is [H]/N=C(\N)C(N)=Nc1nc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)c3n4C(C)S3)CC2)co1.

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

The InChIKey is FSEUQAJWFCIZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O5S/c1-9-31-13-7-14(11(23)6-10(13)16(32)15(21(34)35)20(31)37-9)29-2-4-30(5-3-29)19(33)12-8-36-22(27-12)28-18(26)17(24)25/h6-9H,2-5H2,1H3,(H3,24,25)(H,34,35)(H2,26,27,28).

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

7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 528.53 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[(1,2-diamino-2-iminoethylidene)amino]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 157165238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).