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

C18H14ClN3O3S2 — CID 4522621

IUPAC2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14ClN3O3S2/c19-13-4-2-1-3-12(13)17-21-18(27-22-17)26-10-16(23)20-11-5-6-14-15(9-11)25-8-7-24-14/h1-6,9H,7-8,10H2,(H,20,23)
InChIKeyQFYIIQHEUINLGG-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.36
Rot. Bonds5

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

2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 4522621) has the molecular formula C18H14ClN3O3S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID4522621
Molecular FormulaC18H14ClN3O3S2
Molecular Weight419.92 g/mol
Exact Mass419.02
IUPAC Name2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14ClN3O3S2/c19-13-4-2-1-3-12(13)17-21-18(27-22-17)26-10-16(23)20-11-5-6-14-15(9-11)25-8-7-24-14/h1-6,9H,7-8,10H2,(H,20,23)
InChIKeyQFYIIQHEUINLGG-UHFFFAOYSA-N
XLogP4.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5175650
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119342
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(2,5-dimethoxyphenyl)acetamide
CID 3635142
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 3635143
2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 4521598
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 5066968
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(3,4-dimethoxyphenyl)acetamide
CID 18554684
2-{[4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2387424
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 4521599
2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1608384
2-{[5-(4-Chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 1420285
2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide
CID 4521600

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 4522621) is 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is QFYIIQHEUINLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S2/c19-13-4-2-1-3-12(13)17-21-18(27-22-17)26-10-16(23)20-11-5-6-14-15(9-11)25-8-7-24-14/h1-6,9H,7-8,10H2,(H,20,23).
What are the key properties of 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 419.92 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 4522621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).