2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C13H17NO2S — CID 3638055

IUPAC2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCC(C)c1ccc(C2[NH2+]C(C(=O)[O-])CS2)cc1
InChIInChI=1S/C13H17NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3,(H,15,16)
InChIKeyWCYRKNHNKLUIHW-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.24
Rot. Bonds3

About 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 3638055) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID3638055
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCC(C)c1ccc(C2[NH2+]C(C(=O)[O-])CS2)cc1
InChIInChI=1S/C13H17NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3,(H,15,16)
InChIKeyWCYRKNHNKLUIHW-UHFFFAOYSA-N
XLogP0.24
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 3638055) is 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is CC(C)c1ccc(C2[NH2+]C(C(=O)[O-])CS2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is WCYRKNHNKLUIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 3638055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).