(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C17H19N3O3S2 — CID 55547237

IUPAC(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCCCc1noc(COC(=O)c2ccccc2CSC2=NCCS2)n1
InChIInChI=1S/C17H19N3O3S2/c1-2-5-14-19-15(23-20-14)10-22-16(21)13-7-4-3-6-12(13)11-25-17-18-8-9-24-17/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyABRIMTASLVZGBT-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.72
Rot. Bonds7

About (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 55547237) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID55547237
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCCCc1noc(COC(=O)c2ccccc2CSC2=NCCS2)n1
InChIInChI=1S/C17H19N3O3S2/c1-2-5-14-19-15(23-20-14)10-22-16(21)13-7-4-3-6-12(13)11-25-17-18-8-9-24-17/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyABRIMTASLVZGBT-UHFFFAOYSA-N
XLogP3.72
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 55547237) is (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is CCCc1noc(COC(=O)c2ccccc2CSC2=NCCS2)n1.
What is the InChIKey of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is ABRIMTASLVZGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-2-5-14-19-15(23-20-14)10-22-16(21)13-7-4-3-6-12(13)11-25-17-18-8-9-24-17/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 377.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 55547237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).