3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C101H115ClF4N24O22S4 — CID 157109722

About 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 157109722) has the molecular formula C101H115ClF4N24O22S4 and a molecular weight of 2256.89 g/mol. Its IUPAC name is 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 157109722
• Molecular Formula: C101H115ClF4N24O22S4
• Molecular Weight: 2256.89 g/mol
• Exact Mass: 2254.71
• IUPAC Name: 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: CC(=O)c1c2n(c3cc(N4CCN(CC(=O)OC(CCl)Cn5c([N+](=O)[O-])cnc5C)CC4)c(F)cc3c1=O)C(C)S2.CC(=O)c1c2n(c3cc(N4CCN(CCC(O)Cn5c([N+](=O)[O-])cnc5C)CC4)c(F)cc3c1=O)C(C)S2.CC(=O)c1c2n(c3cc(N4CCN(CCCCC(O)Cn5c([N+](=O)[O-])cnc5C)CC4)c(F)cc3c1=O)C(C)S2.Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
• InChI: InChI=1S/C27H33FN6O5S.C26H28ClFN6O6S.C25H29FN6O5S.C23H25FN6O6S/c1-16(35)25-26(37)20-12-21(28)23(13-22(20)33-18(3)40-27(25)33)31-10-8-30(9-11-31)7-5-4-6-19(36)15-32-17(2)29-14-24(32)34(38)39;1-14(35)24-25(37)18-8-19(28)21(9-20(18)33-16(3)41-26(24)33)31-6-4-30(5-7-31)13-23(36)40-17(10-27)12-32-15(2)29-11-22(32)34(38)39;1-14(33)23-24(35)18-10-19(26)21(11-20(18)31-16(3)38-25(23)31)29-8-6-28(7-9-29)5-4-17(34)13-30-15(2)27-12-22(30)32(36)37;1-12-25-9-19(30(35)36)28(12)11-14(31)10-26-3-5-27(6-4-26)18-8-17-15(7-16(18)24)21(32)20(23(33)34)22-29(17)13(2)37-22/h12-14,18-19,36H,4-11,15H2,1-3H3;8-9,11,16-17H,4-7,10,12-13H2,1-3H3;10-12,16-17,34H,4-9,13H2,1-3H3;7-9,13-14,31H,3-6,10-11H2,1-2H3,(H,33,34)
• InChIKey: AGRZXFLVIXTHGQ-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 533.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 34
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.89
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 157109722) is 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

What is the SMILES notation for 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The canonical SMILES for 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CC(=O)c1c2n(c3cc(N4CCN(CC(=O)OC(CCl)Cn5c([N+](=O)[O-])cnc5C)CC4)c(F)cc3c1=O)C(C)S2.CC(=O)c1c2n(c3cc(N4CCN(CCC(O)Cn5c([N+](=O)[O-])cnc5C)CC4)c(F)cc3c1=O)C(C)S2.CC(=O)c1c2n(c3cc(N4CCN(CCCCC(O)Cn5c([N+](=O)[O-])cnc5C)CC4)c(F)cc3c1=O)C(C)S2.Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1.

What is the InChIKey of 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The InChIKey is AGRZXFLVIXTHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O5S.C26H28ClFN6O6S.C25H29FN6O5S.C23H25FN6O6S/c1-16(35)25-26(37)20-12-21(28)23(13-22(20)33-18(3)40-27(25)33)31-10-8-30(9-11-31)7-5-4-6-19(36)15-32-17(2)29-14-24(32)34(38)39;1-14(35)24-25(37)18-8-19(28)21(9-20(18)33-16(3)41-26(24)33)31-6-4-30(5-7-31)13-23(36)40-17(10-27)12-32-15(2)29-11-22(32)34(38)39;1-14(33)23-24(35)18-10-19(26)21(11-20(18)31-16(3)38-25(23)31)29-8-6-28(7-9-29)5-4-17(34)13-30-15(2)27-12-22(30)32(36)37;1-12-25-9-19(30(35)36)28(12)11-14(31)10-26-3-5-27(6-4-26)18-8-17-15(7-16(18)24)21(32)20(23(33)34)22-29(17)13(2)37-22/h12-14,18-19,36H,4-11,15H2,1-3H3;8-9,11,16-17H,4-7,10,12-13H2,1-3H3;10-12,16-17,34H,4-9,13H2,1-3H3;7-9,13-14,31H,3-6,10-11H2,1-2H3,(H,33,34).

What are the key properties of 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 2256.89 g/mol, XLogP of 12.10, 34 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-6-fluoro-7-[4-[3-hydroxy-4-(2-methyl-5-nitroimidazol-1-yl)butyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;3-acetyl-6-fluoro-7-[4-[5-hydroxy-6-(2-methyl-5-nitroimidazol-1-yl)hexyl]piperazin-1-yl]-1-methyl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 2-[4-(3-acetyl-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]acetate;6-fluoro-7-[4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 157109722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).