[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

C25H22N2O5S — CID 55322757

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cs2)cc1
InChIInChI=1S/C25H22N2O5S/c1-15-4-6-16(7-5-15)22-26-18(14-33-22)13-32-25(30)17-8-9-20-21(11-17)24(29)27(23(20)28)12-19-3-2-10-31-19/h4-9,11,14,19H,2-3,10,12-13H2,1H3
InChIKeySLKJRRWFYZDSEH-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.25
Rot. Bonds6

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (PubChem CID 55322757) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
PubChem CID55322757
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cs2)cc1
InChIInChI=1S/C25H22N2O5S/c1-15-4-6-16(7-5-15)22-26-18(14-33-22)13-32-25(30)17-8-9-20-21(11-17)24(29)27(23(20)28)12-19-3-2-10-31-19/h4-9,11,14,19H,2-3,10,12-13H2,1H3
InChIKeySLKJRRWFYZDSEH-UHFFFAOYSA-N
XLogP4.25
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793249
methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 27723947
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
N-methyl-N-[(4-methylphenyl)methyl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38046584
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793156
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718
[2-(4-hydroxyanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46648216
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793266
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (CID 55322757) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is Cc1ccc(-c2nc(COC(=O)c3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The InChIKey is SLKJRRWFYZDSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-15-4-6-16(7-5-15)22-26-18(14-33-22)13-32-25(30)17-8-9-20-21(11-17)24(29)27(23(20)28)12-19-3-2-10-31-19/h4-9,11,14,19H,2-3,10,12-13H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 55322757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).