(3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H23N3O3S — CID 6591001

IUPAC(3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](C(=O)N1CCS/C1=N\Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H23N3O3S/c1-14(24-19(26)16-9-5-6-10-17(16)20(24)27)18(25)23-11-12-28-21(23)22-13-15-7-3-2-4-8-15/h2-8,14,16-17H,9-13H2,1H3/b22-21-/t14-,16-,17-/m0/s1
InChIKeyCTUKWRGEDLDAAD-BRZXZVMOSA-N
MW397.50 g/mol
LogP2.46
Rot. Bonds4

About (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6591001) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6591001
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](C(=O)N1CCS/C1=N\Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H23N3O3S/c1-14(24-19(26)16-9-5-6-10-17(16)20(24)27)18(25)23-11-12-28-21(23)22-13-15-7-3-2-4-8-15/h2-8,14,16-17H,9-13H2,1H3/b22-21-/t14-,16-,17-/m0/s1
InChIKeyCTUKWRGEDLDAAD-BRZXZVMOSA-N
XLogP2.46
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6591001) is (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H](C(=O)N1CCS/C1=N\Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CTUKWRGEDLDAAD-BRZXZVMOSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(24-19(26)16-9-5-6-10-17(16)20(24)27)18(25)23-11-12-28-21(23)22-13-15-7-3-2-4-8-15/h2-8,14,16-17H,9-13H2,1H3/b22-21-/t14-,16-,17-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 397.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2S)-1-(2-benzylimino-1,3-thiazolidin-3-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6591001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).