sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate

C12H10ClN2NaO4S — CID 56667020

IUPACsodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate
SMILESO=C([O-])c1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1.[Na+]
InChIInChI=1S/C12H11ClN2O4S.Na/c13-5-6-15-11(18)14(12(19)20-15)7-8-1-3-9(4-2-8)10(16)17;/h1-4H,5-7H2,(H,16,17);/q;+1/p-1
InChIKeyPKRCHEHMDDGLLJ-UHFFFAOYSA-M
MW336.73 g/mol
LogP-3.27
Rot. Bonds5

About sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate

sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate (PubChem CID 56667020) has the molecular formula C12H10ClN2NaO4S and a molecular weight of 336.73 g/mol. Its IUPAC name is sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate
PubChem CID56667020
Molecular FormulaC12H10ClN2NaO4S
Molecular Weight336.73 g/mol
Exact Mass335.99
IUPAC Namesodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate
SMILESO=C([O-])c1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1.[Na+]
InChIInChI=1S/C12H11ClN2O4S.Na/c13-5-6-15-11(18)14(12(19)20-15)7-8-1-3-9(4-2-8)10(16)17;/h1-4H,5-7H2,(H,16,17);/q;+1/p-1
InChIKeyPKRCHEHMDDGLLJ-UHFFFAOYSA-M
XLogP-3.27
TPSA84.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 5-3.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate?
The IUPAC name of sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate (CID 56667020) is sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate.
What is the SMILES notation for sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate?
The canonical SMILES for sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate is O=C([O-])c1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1.[Na+].
What is the InChIKey of sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate?
The InChIKey is PKRCHEHMDDGLLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11ClN2O4S.Na/c13-5-6-15-11(18)14(12(19)20-15)7-8-1-3-9(4-2-8)10(16)17;/h1-4H,5-7H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate?
sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate has a molecular weight of 336.73 g/mol, XLogP of -3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]benzoate is sourced from PubChem (CID 56667020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).