4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline

C13H9BrClN3OS2 — CID 79131277

IUPAC4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline
SMILESNc1ccc(SCc2nnc(-c3ccc(Br)s3)o2)cc1Cl
InChIInChI=1S/C13H9BrClN3OS2/c14-11-4-3-10(21-11)13-18-17-12(19-13)6-20-7-1-2-9(16)8(15)5-7/h1-5H,6,16H2
InChIKeyPEBZFWQVTKZTRF-UHFFFAOYSA-N
MW402.73 g/mol
LogP5.09
Rot. Bonds4

About 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline

4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline (PubChem CID 79131277) has the molecular formula C13H9BrClN3OS2 and a molecular weight of 402.73 g/mol. Its IUPAC name is 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline.

Molecular Properties

Compound Name4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline
PubChem CID79131277
Molecular FormulaC13H9BrClN3OS2
Molecular Weight402.73 g/mol
Exact Mass400.91
IUPAC Name4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline
SMILESNc1ccc(SCc2nnc(-c3ccc(Br)s3)o2)cc1Cl
InChIInChI=1S/C13H9BrClN3OS2/c14-11-4-3-10(21-11)13-18-17-12(19-13)6-20-7-1-2-9(16)8(15)5-7/h1-5H,6,16H2
InChIKeyPEBZFWQVTKZTRF-UHFFFAOYSA-N
XLogP5.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline?
The IUPAC name of 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline (CID 79131277) is 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline.
What is the SMILES notation for 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline?
The canonical SMILES for 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline is Nc1ccc(SCc2nnc(-c3ccc(Br)s3)o2)cc1Cl.
What is the InChIKey of 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline?
The InChIKey is PEBZFWQVTKZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3OS2/c14-11-4-3-10(21-11)13-18-17-12(19-13)6-20-7-1-2-9(16)8(15)5-7/h1-5H,6,16H2.
What are the key properties of 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline?
4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline has a molecular weight of 402.73 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-chloroaniline is sourced from PubChem (CID 79131277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).