ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate

C19H18N4O5S2 — CID 100580938

IUPACethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C19H18N4O5S2/c1-3-28-17(25)14-8-10-15(11-9-14)23-30(26,27)19-22-21-18(29-19)20-16(24)13-6-4-12(2)5-7-13/h4-11,23H,3H2,1-2H3,(H,20,21,24)
InChIKeyRJTOTKFJMOKGLH-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate

ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate (PubChem CID 100580938) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
PubChem CID100580938
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC Nameethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C19H18N4O5S2/c1-3-28-17(25)14-8-10-15(11-9-14)23-30(26,27)19-22-21-18(29-19)20-16(24)13-6-4-12(2)5-7-13/h4-11,23H,3H2,1-2H3,(H,20,21,24)
InChIKeyRJTOTKFJMOKGLH-UHFFFAOYSA-N
XLogP3.08
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate
CID 100761239
N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100563723
N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100562606
4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100711680
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100663733
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100564543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate (CID 100580938) is ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1.
What is the InChIKey of ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate?
The InChIKey is RJTOTKFJMOKGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-3-28-17(25)14-8-10-15(11-9-14)23-30(26,27)19-22-21-18(29-19)20-16(24)13-6-4-12(2)5-7-13/h4-11,23H,3H2,1-2H3,(H,20,21,24).
What are the key properties of ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate?
ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate has a molecular weight of 446.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 100580938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).