diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate

C23H25N3O6S2 — CID 166453765

IUPACdiethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1
InChIInChI=1S/C23H25N3O6S2/c1-3-31-21(27)19(22(28)32-4-2)20(16-8-6-5-7-9-16)25-17-10-12-18(13-11-17)34(29,30)26-23-24-14-15-33-23/h5-15,19-20,25H,3-4H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyZFJUONTZKDJIHT-FQEVSTJZSA-N
MW503.60 g/mol
LogP3.84
Rot. Bonds11

About diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate

diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate (PubChem CID 166453765) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
PubChem CID166453765
Molecular FormulaC23H25N3O6S2
Molecular Weight503.60 g/mol
Exact Mass503.12
IUPAC Namediethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1
InChIInChI=1S/C23H25N3O6S2/c1-3-31-21(27)19(22(28)32-4-2)20(16-8-6-5-7-9-16)25-17-10-12-18(13-11-17)34(29,30)26-23-24-14-15-33-23/h5-15,19-20,25H,3-4H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyZFJUONTZKDJIHT-FQEVSTJZSA-N
XLogP3.84
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066769
dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066770
2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid
CID 175344859
(2S)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 783874
2-(2-ethoxyethoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 17122725
4-[(4-phenoxyphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43908583
4-[1-(ethylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43506679
4-(2-aminophenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 84553695
1-(4-ethoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25043569
2-isoquinolin-1-yloxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88543999
2-(4-ethoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 53267177
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate (CID 166453765) is diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1.
What is the InChIKey of diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The InChIKey is ZFJUONTZKDJIHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-3-31-21(27)19(22(28)32-4-2)20(16-8-6-5-7-9-16)25-17-10-12-18(13-11-17)34(29,30)26-23-24-14-15-33-23/h5-15,19-20,25H,3-4H2,1-2H3,(H,24,26)/t20-/m0/s1.
What are the key properties of diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate has a molecular weight of 503.60 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate is sourced from PubChem (CID 166453765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).