(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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol

C21H19N5O4S — CID 145445630

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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol
SMILESOCCN1C(O)C[C@H]2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3[C@H]21
InChIInChI=1S/C21H19N5O4S/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/h1-4,7,10-11,17-18,27-28H,5-6,8-9H2/t11-,17?,18+/m1/s1
InChIKeyJIMNMYCZIOVTIX-KIWCBCSCSA-N
MW437.48 g/mol
LogP2.74
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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol

(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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol (PubChem CID 145445630) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol.

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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol
PubChem CID145445630
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol
SMILESOCCN1C(O)C[C@H]2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3[C@H]21
InChIInChI=1S/C21H19N5O4S/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/h1-4,7,10-11,17-18,27-28H,5-6,8-9H2/t11-,17?,18+/m1/s1
InChIKeyJIMNMYCZIOVTIX-KIWCBCSCSA-N
XLogP2.74
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol 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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol?
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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol (CID 145445630) 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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol.
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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol?
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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol is OCCN1C(O)C[C@H]2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3[C@H]21.
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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol?
The InChIKey is JIMNMYCZIOVTIX-KIWCBCSCSA-N. The full InChI is InChI=1S/C21H19N5O4S/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/h1-4,7,10-11,17-18,27-28H,5-6,8-9H2/t11-,17?,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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol?
(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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol has a molecular weight of 437.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-tetrahydro-2H-indeno[1,2-b]pyrrol-2-ol is sourced from PubChem (CID 145445630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).