[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate

C21H15N3O5S — CID 124578877

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1nnc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)s1
InChIInChI=1S/C21H15N3O5S/c1-11(17(25)13-6-4-3-5-7-13)29-20(28)14-8-9-15-16(10-14)19(27)24(18(15)26)21-23-22-12(2)30-21/h3-11H,1-2H3/t11-/m0/s1
InChIKeyLIPDYUZBWDGSCF-NSHDSACASA-N
MW421.43 g/mol
LogP3.08
Rot. Bonds5

About [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 124578877) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID124578877
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1nnc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)s1
InChIInChI=1S/C21H15N3O5S/c1-11(17(25)13-6-4-3-5-7-13)29-20(28)14-8-9-15-16(10-14)19(27)24(18(15)26)21-23-22-12(2)30-21/h3-11H,1-2H3/t11-/m0/s1
InChIKeyLIPDYUZBWDGSCF-NSHDSACASA-N
XLogP3.08
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 124580361
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2283483
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 17296231
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 29459891

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate (CID 124578877) is [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate is Cc1nnc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)s1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LIPDYUZBWDGSCF-NSHDSACASA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-11(17(25)13-6-4-3-5-7-13)29-20(28)14-8-9-15-16(10-14)19(27)24(18(15)26)21-23-22-12(2)30-21/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate?
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 421.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 124578877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).