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

C18H14ClN3O3S2 — CID 5061954

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14ClN3O3S2/c19-13-4-2-1-3-12(13)17-21-18(27-22-17)26-9-16(23)20-8-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10H2,(H,20,23)
InChIKeyBBDIOEOZOCPPPA-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.00
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 5061954) has the molecular formula C18H14ClN3O3S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID5061954
Molecular FormulaC18H14ClN3O3S2
Molecular Weight419.92 g/mol
Exact Mass419.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14ClN3O3S2/c19-13-4-2-1-3-12(13)17-21-18(27-22-17)26-9-16(23)20-8-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10H2,(H,20,23)
InChIKeyBBDIOEOZOCPPPA-UHFFFAOYSA-N
XLogP4.00
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 5061954) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is BBDIOEOZOCPPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S2/c19-13-4-2-1-3-12(13)17-21-18(27-22-17)26-9-16(23)20-8-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10H2,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 419.92 g/mol, XLogP of 4.00, 6 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-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 5061954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).