(3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H18N2O2S — CID 98232303

IUPAC(3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1sc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)nc1-c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-11-15(12-7-3-2-4-8-12)19-18(23-11)20-16(21)13-9-5-6-10-14(13)17(20)22/h2-4,7-8,13-14H,5-6,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyMUCIWSNWQQMRAQ-ZIAGYGMSSA-N
MW326.42 g/mol
LogP3.80
Rot. Bonds2

About (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98232303) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98232303
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1sc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)nc1-c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-11-15(12-7-3-2-4-8-12)19-18(23-11)20-16(21)13-9-5-6-10-14(13)17(20)22/h2-4,7-8,13-14H,5-6,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyMUCIWSNWQQMRAQ-ZIAGYGMSSA-N
XLogP3.80
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98232303) is (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1sc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)nc1-c1ccccc1.
What is the InChIKey of (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is MUCIWSNWQQMRAQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-15(12-7-3-2-4-8-12)19-18(23-11)20-16(21)13-9-5-6-10-14(13)17(20)22/h2-4,7-8,13-14H,5-6,9-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 326.42 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98232303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).