(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H16N4O2S — CID 25276653

IUPAC(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]2N1Cc1ccccn1
InChIInChI=1S/C18H16N4O2S/c23-18-22(9-12-5-3-4-8-19-12)14-10-21(11-15(14)24-18)17-20-13-6-1-2-7-16(13)25-17/h1-8,14-15H,9-11H2/t14-,15+/m0/s1
InChIKeyODECXHJFDRMFIH-LSDHHAIUSA-N
MW352.42 g/mol
LogP2.90
Rot. Bonds3

About (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25276653) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25276653
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]2N1Cc1ccccn1
InChIInChI=1S/C18H16N4O2S/c23-18-22(9-12-5-3-4-8-19-12)14-10-21(11-15(14)24-18)17-20-13-6-1-2-7-16(13)25-17/h1-8,14-15H,9-11H2/t14-,15+/m0/s1
InChIKeyODECXHJFDRMFIH-LSDHHAIUSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25276653) is (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]2N1Cc1ccccn1.
What is the InChIKey of (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is ODECXHJFDRMFIH-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-18-22(9-12-5-3-4-8-19-12)14-10-21(11-15(14)24-18)17-20-13-6-1-2-7-16(13)25-17/h1-8,14-15H,9-11H2/t14-,15+/m0/s1.
What are the key properties of (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 352.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25276653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).