sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide

C18H24Br2ClN4NaO4S2 — CID 158419269

IUPACsodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide
SMILESClCc1cncc(Br)c1.O=S1(=O)CCCN1.O=S1(=O)CCCN1Cc1cncc(Br)c1.[H-].[Na+]
InChIInChI=1S/C9H11BrN2O2S.C6H5BrClN.C3H7NO2S.Na.H/c10-9-4-8(5-11-6-9)7-12-2-1-3-15(12,13)14;7-6-1-5(2-8)3-9-4-6;5-7(6)3-1-2-4-7;;/h4-6H,1-3,7H2;1,3-4H,2H2;4H,1-3H2;;/q;;;+1;-1
InChIKeyDFQMHERLYZKMAD-UHFFFAOYSA-N
MW642.80 g/mol
LogP0.39
Rot. Bonds3

About sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide

sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide (PubChem CID 158419269) has the molecular formula C18H24Br2ClN4NaO4S2 and a molecular weight of 642.80 g/mol. Its IUPAC name is sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Namesodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide
PubChem CID158419269
Molecular FormulaC18H24Br2ClN4NaO4S2
Molecular Weight642.80 g/mol
Exact Mass639.92
IUPAC Namesodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide
SMILESClCc1cncc(Br)c1.O=S1(=O)CCCN1.O=S1(=O)CCCN1Cc1cncc(Br)c1.[H-].[Na+]
InChIInChI=1S/C9H11BrN2O2S.C6H5BrClN.C3H7NO2S.Na.H/c10-9-4-8(5-11-6-9)7-12-2-1-3-15(12,13)14;7-6-1-5(2-8)3-9-4-6;5-7(6)3-1-2-4-7;;/h4-6H,1-3,7H2;1,3-4H,2H2;4H,1-3H2;;/q;;;+1;-1
InChIKeyDFQMHERLYZKMAD-UHFFFAOYSA-N
XLogP0.39
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.80
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide?
The IUPAC name of sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide (CID 158419269) is sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide is ClCc1cncc(Br)c1.O=S1(=O)CCCN1.O=S1(=O)CCCN1Cc1cncc(Br)c1.[H-].[Na+].
What is the InChIKey of sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide?
The InChIKey is DFQMHERLYZKMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S.C6H5BrClN.C3H7NO2S.Na.H/c10-9-4-8(5-11-6-9)7-12-2-1-3-15(12,13)14;7-6-1-5(2-8)3-9-4-6;5-7(6)3-1-2-4-7;;/h4-6H,1-3,7H2;1,3-4H,2H2;4H,1-3H2;;/q;;;+1;-1.
What are the key properties of sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide?
sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide has a molecular weight of 642.80 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 158419269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).