3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C23H26N4O6S3 — CID 4642089

IUPAC3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H26N4O6S3/c1-4-31-18-13-15(14-19(32-5-2)20(18)33-6-3)21(28)26-22(34)25-16-7-9-17(10-8-16)36(29,30)27-23-24-11-12-35-23/h7-14H,4-6H2,1-3H3,(H,24,27)(H2,25,26,28,34)
InChIKeyFGSXUTGJGLUIRJ-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.27
Rot. Bonds11

About 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4642089) has the molecular formula C23H26N4O6S3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4642089
Molecular FormulaC23H26N4O6S3
Molecular Weight550.68 g/mol
Exact Mass550.10
IUPAC Name3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H26N4O6S3/c1-4-31-18-13-15(14-19(32-5-2)20(18)33-6-3)21(28)26-22(34)25-16-7-9-17(10-8-16)36(29,30)27-23-24-11-12-35-23/h7-14H,4-6H2,1-3H3,(H,24,27)(H2,25,26,28,34)
InChIKeyFGSXUTGJGLUIRJ-UHFFFAOYSA-N
XLogP4.27
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064
1-(4-ethoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25043569
4-(3-methylbutoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4949071
3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 3376197
3-iodo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5229800
2-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]pyrazole-3-carboxamide
CID 25048191
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4942599
2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 5171518
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 19628436

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4642089) is 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is FGSXUTGJGLUIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S3/c1-4-31-18-13-15(14-19(32-5-2)20(18)33-6-3)21(28)26-22(34)25-16-7-9-17(10-8-16)36(29,30)27-23-24-11-12-35-23/h7-14H,4-6H2,1-3H3,(H,24,27)(H2,25,26,28,34).
What are the key properties of 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 550.68 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4642089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).