N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

C13H13N3O3S3 — CID 666612

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C13H13N3O3S3/c1-20-12-15-13(22-16-12)21-7-11(17)14-8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5,7H2,1H3,(H,14,17)
InChIKeyZMWVRCPXBGXCSJ-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.76
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 666612) has the molecular formula C13H13N3O3S3 and a molecular weight of 355.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID666612
Molecular FormulaC13H13N3O3S3
Molecular Weight355.47 g/mol
Exact Mass355.01
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C13H13N3O3S3/c1-20-12-15-13(22-16-12)21-7-11(17)14-8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5,7H2,1H3,(H,14,17)
InChIKeyZMWVRCPXBGXCSJ-UHFFFAOYSA-N
XLogP2.76
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
4-[(2-{[3-(Methylthio)-1,2,4-thiadiazol-5-yl]thio}acetyl)amino]phenyl acetate
CID 2982240
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 24979043
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135460604
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075028
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2059964
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2063633
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2215738
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2222346
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501478
2-[[3-(Methylthio)-1,2,4-thiadiazol-5-yl]thio]acetic acid (4-acetamidophenyl) ester
CID 2973241

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 666612) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is CSc1nsc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is ZMWVRCPXBGXCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S3/c1-20-12-15-13(22-16-12)21-7-11(17)14-8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5,7H2,1H3,(H,14,17).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 355.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 666612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).