ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate

C16H14N4O5S2 — CID 4826866

IUPACethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C16H14N4O5S2/c1-2-24-14(21)7-11-8-26-16(17-11)27-9-13-18-19-15(25-13)10-3-5-12(6-4-10)20(22)23/h3-6,8H,2,7,9H2,1H3
InChIKeyMQDPUVZMWCSUGG-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.50
Rot. Bonds8

About ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate (PubChem CID 4826866) has the molecular formula C16H14N4O5S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
PubChem CID4826866
Molecular FormulaC16H14N4O5S2
Molecular Weight406.45 g/mol
Exact Mass406.04
IUPAC Nameethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C16H14N4O5S2/c1-2-24-14(21)7-11-8-26-16(17-11)27-9-13-18-19-15(25-13)10-3-5-12(6-4-10)20(22)23/h3-6,8H,2,7,9H2,1H3
InChIKeyMQDPUVZMWCSUGG-UHFFFAOYSA-N
XLogP3.50
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate (CID 4826866) is ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1.
What is the InChIKey of ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is MQDPUVZMWCSUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S2/c1-2-24-14(21)7-11-8-26-16(17-11)27-9-13-18-19-15(25-13)10-3-5-12(6-4-10)20(22)23/h3-6,8H,2,7,9H2,1H3.
What are the key properties of ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 406.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 4826866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).