[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C22H22N2O4S — CID 7572335

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccc(-c2nc(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cs2)cc1
InChIInChI=1S/C22H22N2O4S/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/h3-4,7-10,12,14,17-18H,5-6,11H2,1-2H3/t14-,17+,18+/m0/s1
InChIKeyFJMDDOIETGOUME-BMGDILEWSA-N
MW410.50 g/mol
LogP3.50
Rot. Bonds5

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7572335) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7572335
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccc(-c2nc(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cs2)cc1
InChIInChI=1S/C22H22N2O4S/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/h3-4,7-10,12,14,17-18H,5-6,11H2,1-2H3/t14-,17+,18+/m0/s1
InChIKeyFJMDDOIETGOUME-BMGDILEWSA-N
XLogP3.50
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(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
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16765003
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 92817363
(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
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845448
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7024090
(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846173
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46545324
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [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) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is Cc1ccc(-c2nc(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is FJMDDOIETGOUME-BMGDILEWSA-N. The full InChI is InChI=1S/C22H22N2O4S/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/h3-4,7-10,12,14,17-18H,5-6,11H2,1-2H3/t14-,17+,18+/m0/s1.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 410.50 g/mol, XLogP of 3.50, 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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7572335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).