N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

C13H13N3O2S3 — CID 2712498

IUPACN-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C13H13N3O2S3/c1-8(17)9-3-5-10(6-4-9)14-11(18)7-20-13-15-12(19-2)16-21-13/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyYWJVETIJWPSCGJ-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.19
Rot. Bonds6

About N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 2712498) has the molecular formula C13H13N3O2S3 and a molecular weight of 339.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID2712498
Molecular FormulaC13H13N3O2S3
Molecular Weight339.47 g/mol
Exact Mass339.02
IUPAC NameN-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C13H13N3O2S3/c1-8(17)9-3-5-10(6-4-9)14-11(18)7-20-13-15-12(19-2)16-21-13/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyYWJVETIJWPSCGJ-UHFFFAOYSA-N
XLogP3.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-Acetyl-phenyl)-3-(3-ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 11198061
1-(3-Acetyl-phenyl)-3-(3-allylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 24746878
N-(4-Acetylphenyl)-2-((5-amino-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 2038919
N-(4-acetylphenyl)-2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5061949
4-[2-(3-Methylsulfanyl-[1,2,4]thiadiazol-5-ylsulfanyl)-acetylamino]-benzamide
CID 6459068
2-[({[3-(Methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}acetyl)amino]benzamide
CID 6459372
4-[({[3-(Methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}acetyl)amino]benzoic acid
CID 3273236
N-{4-[2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 656295
N-{4-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 1081026
N-{4-[2-(1-Propyl-1H-tetrazol-5-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 650270
N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
CID 660696
N-(3-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 667304

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 2712498) is N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is CSc1nsc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is YWJVETIJWPSCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S3/c1-8(17)9-3-5-10(6-4-9)14-11(18)7-20-13-15-12(19-2)16-21-13/h3-6H,7H2,1-2H3,(H,14,18).
What are the key properties of N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 339.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 2712498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).