methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C18H17N3O4S — CID 50966625

IUPACmethyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2nc(-c3ccccc3)cs2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H17N3O4S/c1-21-16(22)11-12(17(21)23)14(18(24)25-2)20-13(11)15-19-10(8-26-15)9-6-4-3-5-7-9/h3-8,11-14,20H,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyCPLVFQGGLIHTLI-ZOBORPQBSA-N
MW371.42 g/mol
LogP1.23
Rot. Bonds3

About methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 50966625) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID50966625
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2nc(-c3ccccc3)cs2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H17N3O4S/c1-21-16(22)11-12(17(21)23)14(18(24)25-2)20-13(11)15-19-10(8-26-15)9-6-4-3-5-7-9/h3-8,11-14,20H,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyCPLVFQGGLIHTLI-ZOBORPQBSA-N
XLogP1.23
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 50966625) is methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@H](c2nc(-c3ccccc3)cs2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CPLVFQGGLIHTLI-ZOBORPQBSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-21-16(22)11-12(17(21)23)14(18(24)25-2)20-13(11)15-19-10(8-26-15)9-6-4-3-5-7-9/h3-8,11-14,20H,1-2H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 50966625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).