sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride

C16H19Cl2N2NaO5S2 — CID 173183475

IUPACsodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride
SMILESCS(=O)(=O)N(CCCc1nc(C(=O)O)cs1)CCOc1cc(Cl)cc(Cl)c1.[H-].[Na+]
InChIInChI=1S/C16H18Cl2N2O5S2.Na.H/c1-27(23,24)20(4-2-3-15-19-14(10-26-15)16(21)22)5-6-25-13-8-11(17)7-12(18)9-13;;/h7-10H,2-6H2,1H3,(H,21,22);;/q;+1;-1
InChIKeyBMGVAXHOPMVNSU-UHFFFAOYSA-N
MW477.37 g/mol
LogP0.54
Rot. Bonds10

About sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride

sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride (PubChem CID 173183475) has the molecular formula C16H19Cl2N2NaO5S2 and a molecular weight of 477.37 g/mol. Its IUPAC name is sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride
PubChem CID173183475
Molecular FormulaC16H19Cl2N2NaO5S2
Molecular Weight477.37 g/mol
Exact Mass476.00
IUPAC Namesodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride
SMILESCS(=O)(=O)N(CCCc1nc(C(=O)O)cs1)CCOc1cc(Cl)cc(Cl)c1.[H-].[Na+]
InChIInChI=1S/C16H18Cl2N2O5S2.Na.H/c1-27(23,24)20(4-2-3-15-19-14(10-26-15)16(21)22)5-6-25-13-8-11(17)7-12(18)9-13;;/h7-10H,2-6H2,1H3,(H,21,22);;/q;+1;-1
InChIKeyBMGVAXHOPMVNSU-UHFFFAOYSA-N
XLogP0.54
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride?
The IUPAC name of sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride (CID 173183475) is sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride.
What is the SMILES notation for sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride?
The canonical SMILES for sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride is CS(=O)(=O)N(CCCc1nc(C(=O)O)cs1)CCOc1cc(Cl)cc(Cl)c1.[H-].[Na+].
What is the InChIKey of sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride?
The InChIKey is BMGVAXHOPMVNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O5S2.Na.H/c1-27(23,24)20(4-2-3-15-19-14(10-26-15)16(21)22)5-6-25-13-8-11(17)7-12(18)9-13;;/h7-10H,2-6H2,1H3,(H,21,22);;/q;+1;-1.
What are the key properties of sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride?
sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride has a molecular weight of 477.37 g/mol, XLogP of 0.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]-1,3-thiazole-4-carboxylic acid;hydride is sourced from PubChem (CID 173183475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).