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

C17H12ClN3O3S2 — CID 3635143

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12ClN3O3S2/c18-12-4-2-1-3-11(12)16-20-17(26-21-16)25-8-15(22)19-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,19,22)
InChIKeyFWMWXQUQHRKWNI-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.32
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 3635143) has the molecular formula C17H12ClN3O3S2 and a molecular weight of 405.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID3635143
Molecular FormulaC17H12ClN3O3S2
Molecular Weight405.89 g/mol
Exact Mass405.00
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12ClN3O3S2/c18-12-4-2-1-3-11(12)16-20-17(26-21-16)25-8-15(22)19-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,19,22)
InChIKeyFWMWXQUQHRKWNI-UHFFFAOYSA-N
XLogP4.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide with MolForge

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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-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-1,3-benzodioxol-5-ylacetamide
CID 1264941
2-((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
CID 2128696
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(2,5-dimethoxyphenyl)acetamide
CID 3635142
2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 4521598
2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4522621
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 5066968
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(o-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119398
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(3,4-dimethoxyphenyl)acetamide
CID 18554684
N-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)-1,3-thiazol-2-amine
CID 70685640
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 4521599

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 3635143) is N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2ccccc2Cl)ns1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is FWMWXQUQHRKWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S2/c18-12-4-2-1-3-11(12)16-20-17(26-21-16)25-8-15(22)19-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 405.89 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 3635143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).