3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C15H19NO4S — CID 3064942

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CSC1c1ccccc1
InChIInChI=1S/C15H19NO4S/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)
InChIKeyQTGJLLUGEPDNFX-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.12
Rot. Bonds2

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

3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3064942) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID3064942
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CSC1c1ccccc1
InChIInChI=1S/C15H19NO4S/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)
InChIKeyQTGJLLUGEPDNFX-UHFFFAOYSA-N
XLogP3.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 3064942) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1C(C(=O)O)CSC1c1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QTGJLLUGEPDNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/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).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3064942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).