2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate

C14H9BrFN5O5S — CID 175044452

IUPAC2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate
SMILESNC(=O)OCCSc1nonc1C1=NOC(=C=O)N1c1ccc(F)c(Br)c1
InChIInChI=1S/C14H9BrFN5O5S/c15-8-5-7(1-2-9(8)16)21-10(6-22)25-19-12(21)11-13(20-26-18-11)27-4-3-24-14(17)23/h1-2,5H,3-4H2,(H2,17,23)
InChIKeyQYSHTXWWHBRPEI-UHFFFAOYSA-N
MW458.23 g/mol
LogP2.03
Rot. Bonds6

About 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate

2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate (PubChem CID 175044452) has the molecular formula C14H9BrFN5O5S and a molecular weight of 458.23 g/mol. Its IUPAC name is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate.

Molecular Properties

Compound Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate
PubChem CID175044452
Molecular FormulaC14H9BrFN5O5S
Molecular Weight458.23 g/mol
Exact Mass456.95
IUPAC Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate
SMILESNC(=O)OCCSc1nonc1C1=NOC(=C=O)N1c1ccc(F)c(Br)c1
InChIInChI=1S/C14H9BrFN5O5S/c15-8-5-7(1-2-9(8)16)21-10(6-22)25-19-12(21)11-13(20-26-18-11)27-4-3-24-14(17)23/h1-2,5H,3-4H2,(H2,17,23)
InChIKeyQYSHTXWWHBRPEI-UHFFFAOYSA-N
XLogP2.03
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate?
The IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate (CID 175044452) is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate.
What is the SMILES notation for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate?
The canonical SMILES for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate is NC(=O)OCCSc1nonc1C1=NOC(=C=O)N1c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate?
The InChIKey is QYSHTXWWHBRPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN5O5S/c15-8-5-7(1-2-9(8)16)21-10(6-22)25-19-12(21)11-13(20-26-18-11)27-4-3-24-14(17)23/h1-2,5H,3-4H2,(H2,17,23).
What are the key properties of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate?
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate has a molecular weight of 458.23 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl carbamate is sourced from PubChem (CID 175044452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).