[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C24H21N3O5S — CID 30046246

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cs2)cc1
InChIInChI=1S/C24H21N3O5S/c1-14-7-9-16(10-8-14)25-20(28)11-21-26-17(13-33-21)12-32-24(31)15(2)27-22(29)18-5-3-4-6-19(18)23(27)30/h3-10,13,15H,11-12H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyMXOGGSBRNAAOCR-HNNXBMFYSA-N
MW463.52 g/mol
LogP3.36
Rot. Bonds7

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 30046246) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID30046246
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cs2)cc1
InChIInChI=1S/C24H21N3O5S/c1-14-7-9-16(10-8-14)25-20(28)11-21-26-17(13-33-21)12-32-24(31)15(2)27-22(29)18-5-3-4-6-19(18)23(27)30/h3-10,13,15H,11-12H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyMXOGGSBRNAAOCR-HNNXBMFYSA-N
XLogP3.36
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4858226
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
CID 8758822
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734573
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 51921355
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 18100184
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-fluorophenyl)propanoate
CID 31878391
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-pent-2-enoate
CID 18281840
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 31013317

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 30046246) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is MXOGGSBRNAAOCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-14-7-9-16(10-8-14)25-20(28)11-21-26-17(13-33-21)12-32-24(31)15(2)27-22(29)18-5-3-4-6-19(18)23(27)30/h3-10,13,15H,11-12H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 463.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 30046246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).