1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide

C56H59Cl2F2IN12O17S2V — CID 159252363

About 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide

1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide (PubChem CID 159252363) has the molecular formula C56H59Cl2F2IN12O17S2V and a molecular weight of 1523.04 g/mol. Its IUPAC name is 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide.

Molecular Properties

• Compound Name: 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide
• PubChem CID: 159252363
• Molecular Formula: C56H59Cl2F2IN12O17S2V
• Molecular Weight: 1523.04 g/mol
• Exact Mass: 1521.14
• IUPAC Name: 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide
• SMILES: Cc1ncc([N+](=O)[O-])n1CC(O)CCl.Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1.Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OC(CCl)Cn2c([N+](=O)[O-])cnc2C)c2n3C(C)S2)CC1.I.[V]
• InChI: InChI=1S/C28H28ClFN6O8S.C21H20FN3O6S.C7H10ClN3O3.HI.V/c1-14-22(44-28(39)42-14)13-32-4-6-33(7-5-32)21-9-20-18(8-19(21)30)25(37)24(26-35(20)16(3)45-26)27(38)43-17(10-29)12-34-15(2)31-11-23(34)36(40)41;1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19;1-5-9-3-7(11(13)14)10(5)4-6(12)2-8;;/h8-9,11,16-17H,4-7,10,12-13H2,1-3H3;7-8,11H,3-6,9H2,1-2H3,(H,27,28);3,6,12H,2,4H2,1H3;1H
• InChIKey: XOGHIEPZLTYTJU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 349.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.04
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide?

The IUPAC name of 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide (CID 159252363) is 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide.

What is the SMILES notation for 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide?

The canonical SMILES for 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide is Cc1ncc([N+](=O)[O-])n1CC(O)CCl.Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1.Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OC(CCl)Cn2c([N+](=O)[O-])cnc2C)c2n3C(C)S2)CC1.I.[V].

What is the InChIKey of 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide?

The InChIKey is XOGHIEPZLTYTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O8S.C21H20FN3O6S.C7H10ClN3O3.HI.V/c1-14-22(44-28(39)42-14)13-32-4-6-33(7-5-32)21-9-20-18(8-19(21)30)25(37)24(26-35(20)16(3)45-26)27(38)43-17(10-29)12-34-15(2)31-11-23(34)36(40)41;1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19;1-5-9-3-7(11(13)14)10(5)4-6(12)2-8;;/h8-9,11,16-17H,4-7,10,12-13H2,1-3H3;7-8,11H,3-6,9H2,1-2H3,(H,27,28);3,6,12H,2,4H2,1H3;1H;.

What are the key properties of 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide?

1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide has a molecular weight of 1523.04 g/mol, XLogP of 7.77, 17 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate;6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;vanadium;hydroiodide is sourced from PubChem (CID 159252363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).