4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one

C12H19N3O2S — CID 66244604

IUPAC4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one
SMILESCC1(C)C2CNCC2CN1C(=O)C1CSC(=O)N1
InChIInChI=1S/C12H19N3O2S/c1-12(2)8-4-13-3-7(8)5-15(12)10(16)9-6-18-11(17)14-9/h7-9,13H,3-6H2,1-2H3,(H,14,17)
InChIKeyJCMAUIRVSIYYNP-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.27
Rot. Bonds1

About 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one

4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one (PubChem CID 66244604) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one
PubChem CID66244604
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one
SMILESCC1(C)C2CNCC2CN1C(=O)C1CSC(=O)N1
InChIInChI=1S/C12H19N3O2S/c1-12(2)8-4-13-3-7(8)5-15(12)10(16)9-6-18-11(17)14-9/h7-9,13H,3-6H2,1-2H3,(H,14,17)
InChIKeyJCMAUIRVSIYYNP-UHFFFAOYSA-N
XLogP0.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one?
The IUPAC name of 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one (CID 66244604) is 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one?
The canonical SMILES for 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one is CC1(C)C2CNCC2CN1C(=O)C1CSC(=O)N1.
What is the InChIKey of 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one?
The InChIKey is JCMAUIRVSIYYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2)8-4-13-3-7(8)5-15(12)10(16)9-6-18-11(17)14-9/h7-9,13H,3-6H2,1-2H3,(H,14,17).
What are the key properties of 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one?
4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one has a molecular weight of 269.37 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 66244604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).