[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C22H24N2O4S — CID 7572716

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCc1ccc(-c2nc(COC(=O)[C@H](C)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cs2)cc1
InChIInChI=1S/C22H24N2O4S/c1-13-7-9-15(10-8-13)19-23-16(12-29-19)11-28-22(27)14(2)24-20(25)17-5-3-4-6-18(17)21(24)26/h7-10,12,14,17-18H,3-6,11H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyQSGXPZAINCBADD-WBAXXEDZSA-N
MW412.51 g/mol
LogP3.73
Rot. Bonds5

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 7572716) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID7572716
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCc1ccc(-c2nc(COC(=O)[C@H](C)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cs2)cc1
InChIInChI=1S/C22H24N2O4S/c1-13-7-9-15(10-8-13)19-23-16(12-29-19)11-28-22(27)14(2)24-20(25)17-5-3-4-6-18(17)21(24)26/h7-10,12,14,17-18H,3-6,11H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyQSGXPZAINCBADD-WBAXXEDZSA-N
XLogP3.73
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

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Related Compounds

[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
(2-ethyl-1,3-thiazol-4-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55942122
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928074
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55942310
(4-bromophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324052
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846939
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565652
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55929454
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46545324

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 7572716) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is Cc1ccc(-c2nc(COC(=O)[C@H](C)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is QSGXPZAINCBADD-WBAXXEDZSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13-7-9-15(10-8-13)19-23-16(12-29-19)11-28-22(27)14(2)24-20(25)17-5-3-4-6-18(17)21(24)26/h7-10,12,14,17-18H,3-6,11H2,1-2H3/t14-,17-,18-/m0/s1.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 412.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7572716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).