2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H20N2O2S — CID 56737882

IUPAC2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(-c2nc(N3C(=O)C4CCCCC4C3=O)sc2C)cc1
InChIInChI=1S/C19H20N2O2S/c1-11-7-9-13(10-8-11)16-12(2)24-19(20-16)21-17(22)14-5-3-4-6-15(14)18(21)23/h7-10,14-15H,3-6H2,1-2H3
InChIKeyKPZDCXZHTWBGGQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.11
Rot. Bonds2

About 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 56737882) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID56737882
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(-c2nc(N3C(=O)C4CCCCC4C3=O)sc2C)cc1
InChIInChI=1S/C19H20N2O2S/c1-11-7-9-13(10-8-11)16-12(2)24-19(20-16)21-17(22)14-5-3-4-6-15(14)18(21)23/h7-10,14-15H,3-6H2,1-2H3
InChIKeyKPZDCXZHTWBGGQ-UHFFFAOYSA-N
XLogP4.11
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.11
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 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 56737882) is 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(-c2nc(N3C(=O)C4CCCCC4C3=O)sc2C)cc1.
What is the InChIKey of 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KPZDCXZHTWBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-11-7-9-13(10-8-11)16-12(2)24-19(20-16)21-17(22)14-5-3-4-6-15(14)18(21)23/h7-10,14-15H,3-6H2,1-2H3.
What are the key properties of 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 340.45 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 56737882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).