[(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone

C26H22FN3OS — CID 122180323

IUPAC[(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nc4ccc(F)cc4s3)C[C@@H]2C1
InChIInChI=1S/C26H22FN3OS/c27-20-10-11-23-24(12-20)32-26(28-23)30-15-18-13-29(14-19(18)16-30)25(31)22-9-5-4-8-21(22)17-6-2-1-3-7-17/h1-12,18-19H,13-16H2/t18-,19+
InChIKeyZLARBYBURWCJMD-KDURUIRLSA-N
MW443.55 g/mol
LogP5.31
Rot. Bonds3

About [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone

[(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone (PubChem CID 122180323) has the molecular formula C26H22FN3OS and a molecular weight of 443.55 g/mol. Its IUPAC name is [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
PubChem CID122180323
Molecular FormulaC26H22FN3OS
Molecular Weight443.55 g/mol
Exact Mass443.15
IUPAC Name[(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nc4ccc(F)cc4s3)C[C@@H]2C1
InChIInChI=1S/C26H22FN3OS/c27-20-10-11-23-24(12-20)32-26(28-23)30-15-18-13-29(14-19(18)16-30)25(31)22-9-5-4-8-21(22)17-6-2-1-3-7-17/h1-12,18-19H,13-16H2/t18-,19+
InChIKeyZLARBYBURWCJMD-KDURUIRLSA-N
XLogP5.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone (CID 122180323) is [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone is O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nc4ccc(F)cc4s3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The InChIKey is ZLARBYBURWCJMD-KDURUIRLSA-N. The full InChI is InChI=1S/C26H22FN3OS/c27-20-10-11-23-24(12-20)32-26(28-23)30-15-18-13-29(14-19(18)16-30)25(31)22-9-5-4-8-21(22)17-6-2-1-3-7-17/h1-12,18-19H,13-16H2/t18-,19+.
What are the key properties of [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
[(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone has a molecular weight of 443.55 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 122180323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).