[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate

C22H15ClFN3O5S — CID 124580361

IUPAC[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-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](CCCl)C(=O)c4ccc(F)cc4)cc3C2=O)s1
InChIInChI=1S/C22H15ClFN3O5S/c1-11-25-26-22(33-11)27-19(29)15-7-4-13(10-16(15)20(27)30)21(31)32-17(8-9-23)18(28)12-2-5-14(24)6-3-12/h2-7,10,17H,8-9H2,1H3/t17-/m0/s1
InChIKeyHZPIRKUHRKSRJG-KRWDZBQOSA-N
MW487.90 g/mol
LogP3.82
Rot. Bonds7

About [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate

[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 124580361) has the molecular formula C22H15ClFN3O5S and a molecular weight of 487.90 g/mol. Its IUPAC name is [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID124580361
Molecular FormulaC22H15ClFN3O5S
Molecular Weight487.90 g/mol
Exact Mass487.04
IUPAC Name[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-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](CCCl)C(=O)c4ccc(F)cc4)cc3C2=O)s1
InChIInChI=1S/C22H15ClFN3O5S/c1-11-25-26-22(33-11)27-19(29)15-7-4-13(10-16(15)20(27)30)21(31)32-17(8-9-23)18(28)12-2-5-14(24)6-3-12/h2-7,10,17H,8-9H2,1H3/t17-/m0/s1
InChIKeyHZPIRKUHRKSRJG-KRWDZBQOSA-N
XLogP3.82
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 124578877
[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4233025
(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 5058968
1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1036799
[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 3-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98319615
methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate
CID 9277860
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
2-(4-fluorophenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 146122876
[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98319636
[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4171349
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(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) is [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-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](CCCl)C(=O)c4ccc(F)cc4)cc3C2=O)s1.
What is the InChIKey of [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HZPIRKUHRKSRJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H15ClFN3O5S/c1-11-25-26-22(33-11)27-19(29)15-7-4-13(10-16(15)20(27)30)21(31)32-17(8-9-23)18(28)12-2-5-14(24)6-3-12/h2-7,10,17H,8-9H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate?
[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 487.90 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 124580361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).