(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C16H17N3OS — CID 154570847

IUPAC(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(Cc3cnc(-c4ccccc4)s3)C[C@H]2N1
InChIInChI=1S/C16H17N3OS/c20-15-6-12-8-19(10-14(12)18-15)9-13-7-17-16(21-13)11-4-2-1-3-5-11/h1-5,7,12,14H,6,8-10H2,(H,18,20)/t12-,14+/m0/s1
InChIKeyBFUCEENUVWBPFG-GXTWGEPZSA-N
MW299.40 g/mol
LogP2.13
Rot. Bonds3

About (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 154570847) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID154570847
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(Cc3cnc(-c4ccccc4)s3)C[C@H]2N1
InChIInChI=1S/C16H17N3OS/c20-15-6-12-8-19(10-14(12)18-15)9-13-7-17-16(21-13)11-4-2-1-3-5-11/h1-5,7,12,14H,6,8-10H2,(H,18,20)/t12-,14+/m0/s1
InChIKeyBFUCEENUVWBPFG-GXTWGEPZSA-N
XLogP2.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 154570847) is (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is O=C1C[C@H]2CN(Cc3cnc(-c4ccccc4)s3)C[C@H]2N1.
What is the InChIKey of (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is BFUCEENUVWBPFG-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-15-6-12-8-19(10-14(12)18-15)9-13-7-17-16(21-13)11-4-2-1-3-5-11/h1-5,7,12,14H,6,8-10H2,(H,18,20)/t12-,14+/m0/s1.
What are the key properties of (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 299.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 154570847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).