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

C21H22FN5O4S2 — CID 145237971

About 7-[4-(2-amino-2-methyl-3H-1,3-thiazole-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-amino-2-methyl-3H-1,3-thiazole-4-carbonyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 145237971) has the molecular formula C21H22FN5O4S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-[4-(2-amino-2-methyl-3H-1,3-thiazole-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-amino-2-methyl-3H-1,3-thiazole-4-carbonyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 145237971
• Molecular Formula: C21H22FN5O4S2
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.11
• IUPAC Name: 7-[4-(2-amino-2-methyl-3H-1,3-thiazole-4-carbonyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(C(=O)C5=CSC(C)(N)N5)CC4)cc3n21
• InChI: InChI=1S/C21H22FN5O4S2/c1-10-27-14-8-15(12(22)7-11(14)17(28)16(20(30)31)19(27)33-10)25-3-5-26(6-4-25)18(29)13-9-32-21(2,23)24-13/h7-10,24H,3-6,23H2,1-2H3,(H,30,31)
• InChIKey: CCSFVXJNHKLULO-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 120.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-amino-2-methyl-3H-1,3-thiazole-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-amino-2-methyl-3H-1,3-thiazole-4-carbonyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 145237971) is 7-[4-(2-amino-2-methyl-3H-1,3-thiazole-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-amino-2-methyl-3H-1,3-thiazole-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-amino-2-methyl-3H-1,3-thiazole-4-carbonyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(C(=O)C5=CSC(C)(N)N5)CC4)cc3n21.

What is the InChIKey of 7-[4-(2-amino-2-methyl-3H-1,3-thiazole-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 CCSFVXJNHKLULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S2/c1-10-27-14-8-15(12(22)7-11(14)17(28)16(20(30)31)19(27)33-10)25-3-5-26(6-4-25)18(29)13-9-32-21(2,23)24-13/h7-10,24H,3-6,23H2,1-2H3,(H,30,31).

What are the key properties of 7-[4-(2-amino-2-methyl-3H-1,3-thiazole-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-amino-2-methyl-3H-1,3-thiazole-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 491.57 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-amino-2-methyl-3H-1,3-thiazole-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 145237971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).