[(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

C12H20N2O3S2 — CID 134832538

IUPAC[(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCC1(C)N[C@H](C(=O)OC(=O)[C@H]2CSC(C)(C)N2)CS1
InChIInChI=1S/C12H20N2O3S2/c1-11(2)13-7(5-18-11)9(15)17-10(16)8-6-19-12(3,4)14-8/h7-8,13-14H,5-6H2,1-4H3/t7-,8+
InChIKeyZXFSLEHEMJRDRS-OCAPTIKFSA-N
MW304.44 g/mol
LogP0.94
Rot. Bonds2

About [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

[(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 134832538) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID134832538
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name[(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCC1(C)N[C@H](C(=O)OC(=O)[C@H]2CSC(C)(C)N2)CS1
InChIInChI=1S/C12H20N2O3S2/c1-11(2)13-7(5-18-11)9(15)17-10(16)8-6-19-12(3,4)14-8/h7-8,13-14H,5-6H2,1-4H3/t7-,8+
InChIKeyZXFSLEHEMJRDRS-OCAPTIKFSA-N
XLogP0.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 134832538) is [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is CC1(C)N[C@H](C(=O)OC(=O)[C@H]2CSC(C)(C)N2)CS1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is ZXFSLEHEMJRDRS-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-11(2)13-7(5-18-11)9(15)17-10(16)8-6-19-12(3,4)14-8/h7-8,13-14H,5-6H2,1-4H3/t7-,8+.
What are the key properties of [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
[(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 304.44 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 134832538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).