N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide

C20H20N4O3S3 — CID 2481727

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCC)s2)c1
InChIInChI=1S/C20H20N4O3S3/c1-3-13-24(16-10-6-5-7-11-16)30(26,27)17-12-8-9-15(14-17)18(25)21-19-22-23-20(29-19)28-4-2/h3,5-12,14H,1,4,13H2,2H3,(H,21,22,25)
InChIKeyHHVAFBXBTMFWAR-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.28
Rot. Bonds9

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide (PubChem CID 2481727) has the molecular formula C20H20N4O3S3 and a molecular weight of 460.61 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
PubChem CID2481727
Molecular FormulaC20H20N4O3S3
Molecular Weight460.61 g/mol
Exact Mass460.07
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCC)s2)c1
InChIInChI=1S/C20H20N4O3S3/c1-3-13-24(16-10-6-5-7-11-16)30(26,27)17-12-8-9-15(14-17)18(25)21-19-22-23-20(29-19)28-4-2/h3,5-12,14H,1,4,13H2,2H3,(H,21,22,25)
InChIKeyHHVAFBXBTMFWAR-UHFFFAOYSA-N
XLogP4.28
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide (CID 2481727) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCC)s2)c1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The InChIKey is HHVAFBXBTMFWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S3/c1-3-13-24(16-10-6-5-7-11-16)30(26,27)17-12-8-9-15(14-17)18(25)21-19-22-23-20(29-19)28-4-2/h3,5-12,14H,1,4,13H2,2H3,(H,21,22,25).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide has a molecular weight of 460.61 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide is sourced from PubChem (CID 2481727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).