[4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate

C13H13N3O3S3 — CID 2982240

IUPAC[4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate
SMILESCSc1nsc(SCC(=O)Nc2ccc(OC(C)=O)cc2)n1
InChIInChI=1S/C13H13N3O3S3/c1-8(17)19-10-5-3-9(4-6-10)14-11(18)7-21-13-15-12(20-2)16-22-13/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyNPOVJCRFKSUHPM-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.92
Rot. Bonds6

About [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate

[4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate (PubChem CID 2982240) has the molecular formula C13H13N3O3S3 and a molecular weight of 355.47 g/mol. Its IUPAC name is [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate
PubChem CID2982240
Molecular FormulaC13H13N3O3S3
Molecular Weight355.47 g/mol
Exact Mass355.01
IUPAC Name[4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate
SMILESCSc1nsc(SCC(=O)Nc2ccc(OC(C)=O)cc2)n1
InChIInChI=1S/C13H13N3O3S3/c1-8(17)19-10-5-3-9(4-6-10)14-11(18)7-21-13-15-12(20-2)16-22-13/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyNPOVJCRFKSUHPM-UHFFFAOYSA-N
XLogP2.92
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2164243
N-(2-methoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 1976598
N-(2,4-Dimethoxy-phenyl)-2-(3-methylsulfanyl-[1,2,4]thiadiazol-5-ylsulfanyl)-acetamide
CID 6492792
2-[[3-(Methylthio)-1,2,4-thiadiazol-5-yl]thio]acetic acid (4-acetamidophenyl) ester
CID 2973241
N-(4-methoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 5204458
1-(4-Ethoxy-phenyl)-3-(3-ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 3779522
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 666612
2-((3-((2-(2-Methoxyanilino)-2-oxoethyl)sulfanyl)-1,2,4-thiadiazol-5-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 2887155
2,2'-(1,2,4-thiadiazole-3,5-diyldisulfanediyl)bis[N-(4-methoxyphenyl)acetamide]
CID 1713072
N-(4-ethoxyphenyl)-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 4667200
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 757555
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 852256

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate?
The IUPAC name of [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate (CID 2982240) is [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate.
What is the SMILES notation for [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate?
The canonical SMILES for [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate is CSc1nsc(SCC(=O)Nc2ccc(OC(C)=O)cc2)n1.
What is the InChIKey of [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate?
The InChIKey is NPOVJCRFKSUHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S3/c1-8(17)19-10-5-3-9(4-6-10)14-11(18)7-21-13-15-12(20-2)16-22-13/h3-6H,7H2,1-2H3,(H,14,18).
What are the key properties of [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate?
[4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate has a molecular weight of 355.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]phenyl] acetate is sourced from PubChem (CID 2982240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).