[(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate

C15H19NO4S — CID 70462560

IUPAC[(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate
SMILESCC(=O)N1[C@@H](OC(=O)O)C(C)(C)S[C@H]1c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-9-5-7-11(8-6-9)12-16(10(2)17)13(20-14(18)19)15(3,4)21-12/h5-8,12-13H,1-4H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyUGEBLUZHVZTCOL-STQMWFEESA-N
MW309.39 g/mol
LogP3.39
Rot. Bonds2

About [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate

[(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate (PubChem CID 70462560) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate
PubChem CID70462560
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name[(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate
SMILESCC(=O)N1[C@@H](OC(=O)O)C(C)(C)S[C@H]1c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-9-5-7-11(8-6-9)12-16(10(2)17)13(20-14(18)19)15(3,4)21-12/h5-8,12-13H,1-4H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyUGEBLUZHVZTCOL-STQMWFEESA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate?
The IUPAC name of [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate (CID 70462560) is [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate?
The canonical SMILES for [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate is CC(=O)N1[C@@H](OC(=O)O)C(C)(C)S[C@H]1c1ccc(C)cc1.
What is the InChIKey of [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate?
The InChIKey is UGEBLUZHVZTCOL-STQMWFEESA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9-5-7-11(8-6-9)12-16(10(2)17)13(20-14(18)19)15(3,4)21-12/h5-8,12-13H,1-4H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate?
[(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate has a molecular weight of 309.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 70462560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).