N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide

C13H15N3O3S3 — CID 7688601

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)s1
InChIInChI=1S/C13H15N3O3S3/c1-3-20-13-16-15-12(21-13)14-11(17)10-6-4-9(5-7-10)8-22(2,18)19/h4-7H,3,8H2,1-2H3,(H,14,15,17)
InChIKeyKCEUQLIOZYCRPA-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.45
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide (PubChem CID 7688601) has the molecular formula C13H15N3O3S3 and a molecular weight of 357.48 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
PubChem CID7688601
Molecular FormulaC13H15N3O3S3
Molecular Weight357.48 g/mol
Exact Mass357.03
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)s1
InChIInChI=1S/C13H15N3O3S3/c1-3-20-13-16-15-12(21-13)14-11(17)10-6-4-9(5-7-10)8-22(2,18)19/h4-7H,3,8H2,1-2H3,(H,14,15,17)
InChIKeyKCEUQLIOZYCRPA-UHFFFAOYSA-N
XLogP2.45
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782405
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
CID 100502734
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 2634113
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide
CID 2090708
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide
CID 3249153
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide (CID 7688601) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide is CCSc1nnc(NC(=O)c2ccc(CS(C)(=O)=O)cc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide?
The InChIKey is KCEUQLIOZYCRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S3/c1-3-20-13-16-15-12(21-13)14-11(17)10-6-4-9(5-7-10)8-22(2,18)19/h4-7H,3,8H2,1-2H3,(H,14,15,17).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide has a molecular weight of 357.48 g/mol, XLogP of 2.45, 6 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)-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 7688601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).