(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C21H17N5O4S — CID 157111409

IUPAC(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESO=C1C[C@H]2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3[C@H]2N1CCO
InChIInChI=1S/C21H17N5O4S/c27-6-5-26-17(28)9-11-8-14-12(18(11)26)2-1-3-13(14)19-23-20(30-25-19)15-10-16(29-24-15)21-22-4-7-31-21/h1-4,7,10-11,18,27H,5-6,8-9H2/t11-,18+/m1/s1
InChIKeyWFFNWEHKWMXHKA-ZMZPIMSZSA-N
MW435.47 g/mol
LogP2.95
Rot. Bonds5

About (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 157111409) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID157111409
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESO=C1C[C@H]2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3[C@H]2N1CCO
InChIInChI=1S/C21H17N5O4S/c27-6-5-26-17(28)9-11-8-14-12(18(11)26)2-1-3-13(14)19-23-20(30-25-19)15-10-16(29-24-15)21-22-4-7-31-21/h1-4,7,10-11,18,27H,5-6,8-9H2/t11-,18+/m1/s1
InChIKeyWFFNWEHKWMXHKA-ZMZPIMSZSA-N
XLogP2.95
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 157111409) is (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is O=C1C[C@H]2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3[C@H]2N1CCO.
What is the InChIKey of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is WFFNWEHKWMXHKA-ZMZPIMSZSA-N. The full InChI is InChI=1S/C21H17N5O4S/c27-6-5-26-17(28)9-11-8-14-12(18(11)26)2-1-3-13(14)19-23-20(30-25-19)15-10-16(29-24-15)21-22-4-7-31-21/h1-4,7,10-11,18,27H,5-6,8-9H2/t11-,18+/m1/s1.
What are the key properties of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 435.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 157111409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).