sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

C15H18NNaO4S — CID 23662430

IUPACsodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)[O-])CSC1c1ccccc1.[Na+]
InChIInChI=1S/C15H19NO4S.Na/c1-15(2,3)20-14(19)16-11(13(17)18)9-21-12(16)10-7-5-4-6-8-10;/h4-8,11-12H,9H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyRLJJFGYNFYBPDO-UHFFFAOYSA-M
MW331.37 g/mol
LogP-1.21
Rot. Bonds2

About sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate

sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 23662430) has the molecular formula C15H18NNaO4S and a molecular weight of 331.37 g/mol. Its IUPAC name is sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namesodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID23662430
Molecular FormulaC15H18NNaO4S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Namesodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)[O-])CSC1c1ccccc1.[Na+]
InChIInChI=1S/C15H19NO4S.Na/c1-15(2,3)20-14(19)16-11(13(17)18)9-21-12(16)10-7-5-4-6-8-10;/h4-8,11-12H,9H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyRLJJFGYNFYBPDO-UHFFFAOYSA-M
XLogP-1.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 23662430) is sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is CC(C)(C)OC(=O)N1C(C(=O)[O-])CSC1c1ccccc1.[Na+].
What is the InChIKey of sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is RLJJFGYNFYBPDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO4S.Na/c1-15(2,3)20-14(19)16-11(13(17)18)9-21-12(16)10-7-5-4-6-8-10;/h4-8,11-12H,9H2,1-3H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate?
sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 331.37 g/mol, XLogP of -1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 23662430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).