(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

C19H15N3O4S2 — CID 55530663

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCc2coc(-c3cccs3)n2)n1
InChIInChI=1S/C19H15N3O4S2/c1-12-20-17(26-22-12)11-28-15-6-3-2-5-14(15)19(23)25-10-13-9-24-18(21-13)16-7-4-8-27-16/h2-9H,10-11H2,1H3
InChIKeyMSAQQEFNPWBSLB-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.74
Rot. Bonds7

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 55530663) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
PubChem CID55530663
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCc2coc(-c3cccs3)n2)n1
InChIInChI=1S/C19H15N3O4S2/c1-12-20-17(26-22-12)11-28-15-6-3-2-5-14(15)19(23)25-10-13-9-24-18(21-13)16-7-4-8-27-16/h2-9H,10-11H2,1H3
InChIKeyMSAQQEFNPWBSLB-UHFFFAOYSA-N
XLogP4.74
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-methylsulfanylphenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530236
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155183
[2-(2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155168
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33226134
2-(4-fluorophenoxy)ethyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30604540
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-naphthalen-1-ylacetate
CID 7782747
[3-(trifluoromethyl)phenyl]methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392165
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155172
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate
CID 18169724
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985620
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618160

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (CID 55530663) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is Cc1noc(CSc2ccccc2C(=O)OCc2coc(-c3cccs3)n2)n1.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is MSAQQEFNPWBSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-12-20-17(26-22-12)11-28-15-6-3-2-5-14(15)19(23)25-10-13-9-24-18(21-13)16-7-4-8-27-16/h2-9H,10-11H2,1H3.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 413.48 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55530663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).