[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate

C20H14N4O6S — CID 55737843

IUPAC[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(OCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)c1cccc(OCc2cscn2)c1
InChIInChI=1S/C20H14N4O6S/c25-20(14-2-1-3-17(8-14)28-9-15-11-31-12-21-15)29-10-18-22-19(23-30-18)13-4-6-16(7-5-13)24(26)27/h1-8,11-12H,9-10H2
InChIKeyWAUJRPMLHIHAPT-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.04
Rot. Bonds8

About [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate

[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 55737843) has the molecular formula C20H14N4O6S and a molecular weight of 438.42 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID55737843
Molecular FormulaC20H14N4O6S
Molecular Weight438.42 g/mol
Exact Mass438.06
IUPAC Name[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(OCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)c1cccc(OCc2cscn2)c1
InChIInChI=1S/C20H14N4O6S/c25-20(14-2-1-3-17(8-14)28-9-15-11-31-12-21-15)29-10-18-22-19(23-30-18)13-4-6-16(7-5-13)24(26)27/h1-8,11-12H,9-10H2
InChIKeyWAUJRPMLHIHAPT-UHFFFAOYSA-N
XLogP4.04
TPSA130.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
CID 55737609
N-(4-nitrophenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27285386
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
(2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 55451408
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
(3-methylphenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 55451662
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18208639
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
CID 60518657
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55539579

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate (CID 55737843) is [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate is O=C(OCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)c1cccc(OCc2cscn2)c1.
What is the InChIKey of [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is WAUJRPMLHIHAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6S/c25-20(14-2-1-3-17(8-14)28-9-15-11-31-12-21-15)29-10-18-22-19(23-30-18)13-4-6-16(7-5-13)24(26)27/h1-8,11-12H,9-10H2.
What are the key properties of [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate?
[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 438.42 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 55737843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).