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

C23H24ClN3O6S2 — CID 166066769

IUPACdiethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O6S2/c1-3-32-21(28)19(22(29)33-4-2)20(15-5-7-16(24)8-6-15)26-17-9-11-18(12-10-17)35(30,31)27-23-25-13-14-34-23/h5-14,19-20,26H,3-4H2,1-2H3,(H,25,27)
InChIKeyUAOJEIAGBBJUQT-UHFFFAOYSA-N
MW538.05 g/mol
LogP4.49
Rot. Bonds11

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

diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate (PubChem CID 166066769) has the molecular formula C23H24ClN3O6S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
PubChem CID166066769
Molecular FormulaC23H24ClN3O6S2
Molecular Weight538.05 g/mol
Exact Mass537.08
IUPAC Namediethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O6S2/c1-3-32-21(28)19(22(29)33-4-2)20(15-5-7-16(24)8-6-15)26-17-9-11-18(12-10-17)35(30,31)27-23-25-13-14-34-23/h5-14,19-20,26H,3-4H2,1-2H3,(H,25,27)
InChIKeyUAOJEIAGBBJUQT-UHFFFAOYSA-N
XLogP4.49
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.49
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-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166453765
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
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 41029740
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 94016494
4-[1-(ethylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43506679
(2S)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 783874
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
2-(4-propan-2-ylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1015546
2-(4-chloro-2-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1291104
4-chloro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 25041464
ethyl 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoate
CID 21440022

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate (CID 166066769) is diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The InChIKey is UAOJEIAGBBJUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6S2/c1-3-32-21(28)19(22(29)33-4-2)20(15-5-7-16(24)8-6-15)26-17-9-11-18(12-10-17)35(30,31)27-23-25-13-14-34-23/h5-14,19-20,26H,3-4H2,1-2H3,(H,25,27).
What are the key properties of diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate has a molecular weight of 538.05 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate is sourced from PubChem (CID 166066769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).