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

C19H18N2O2S — CID 16765003

IUPAC2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(-c2nc(CN3C(=O)C4CC=CCC4C3=O)cs2)cc1
InChIInChI=1S/C19H18N2O2S/c1-12-6-8-13(9-7-12)17-20-14(11-24-17)10-21-18(22)15-4-2-3-5-16(15)19(21)23/h2-3,6-9,11,15-16H,4-5,10H2,1H3
InChIKeyPYPZWPXGRZICIM-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.57
Rot. Bonds3

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

2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 16765003) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID16765003
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(-c2nc(CN3C(=O)C4CC=CCC4C3=O)cs2)cc1
InChIInChI=1S/C19H18N2O2S/c1-12-6-8-13(9-7-12)17-20-14(11-24-17)10-21-18(22)15-4-2-3-5-16(15)19(21)23/h2-3,6-9,11,15-16H,4-5,10H2,1H3
InChIKeyPYPZWPXGRZICIM-UHFFFAOYSA-N
XLogP3.57
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42915613
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572335
(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98423947
(5S)-3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 40751131
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
(5S)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51537328
5-methyl-5-(2-methylphenyl)-3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]imidazolidine-2,4-dione
CID 56520840
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2092148
3'-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55327301
(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530338
(3aS,7aR)-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98322562
2-(4-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]-1,3-thiazole
CID 22196990

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 16765003) is 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(-c2nc(CN3C(=O)C4CC=CCC4C3=O)cs2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PYPZWPXGRZICIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-6-8-13(9-7-12)17-20-14(11-24-17)10-21-18(22)15-4-2-3-5-16(15)19(21)23/h2-3,6-9,11,15-16H,4-5,10H2,1H3.
What are the key properties of 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 338.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 16765003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).