(2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate

C20H26N6O8S2 — CID 45112813

About (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate

(2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate (PubChem CID 45112813) has the molecular formula C20H26N6O8S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate.

Molecular Properties

• Compound Name: (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate
• PubChem CID: 45112813
• Molecular Formula: C20H26N6O8S2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.13
• IUPAC Name: (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate
• SMILES: Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCN(c2ccccn2)CC1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
• InChI: InChI=1S/C16H20N6O2S2.C4H6O6/c1-13-18-12-15(22(23)24)21(13)10-11-26-16(25)20-8-6-19(7-9-20)14-4-2-3-5-17-14;5-1(3(7)8)2(6)4(9)10/h2-5,12H,6-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
• InChIKey: FKXJIXHWKXTVTL-WUUYCOTASA-N
• XLogP: 0.21
• TPSA: 195.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate?

The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate (CID 45112813) is (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate.

What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate?

The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate is Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCN(c2ccccn2)CC1.O=C(O)[C@@H](O)[C@H](O)C(=O)O.

What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate?

The InChIKey is FKXJIXHWKXTVTL-WUUYCOTASA-N. The full InChI is InChI=1S/C16H20N6O2S2.C4H6O6/c1-13-18-12-15(22(23)24)21(13)10-11-26-16(25)20-8-6-19(7-9-20)14-4-2-3-5-17-14;5-1(3(7)8)2(6)4(9)10/h2-5,12H,6-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1.

What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate?

(2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate has a molecular weight of 542.60 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate is sourced from PubChem (CID 45112813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).