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

C13H9BrClN3OS2 — CID 79525430

IUPAC2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C13H9BrClN3OS2/c14-11-4-3-9(21-11)13-18-17-12(19-13)6-20-10-5-7(15)1-2-8(10)16/h1-5H,6,16H2
InChIKeyLQLHVYBMULFVQP-UHFFFAOYSA-N
MW402.73 g/mol
LogP5.09
Rot. Bonds4

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

2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline (PubChem CID 79525430) has the molecular formula C13H9BrClN3OS2 and a molecular weight of 402.73 g/mol. Its IUPAC name is 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline
PubChem CID79525430
Molecular FormulaC13H9BrClN3OS2
Molecular Weight402.73 g/mol
Exact Mass400.91
IUPAC Name2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C13H9BrClN3OS2/c14-11-4-3-9(21-11)13-18-17-12(19-13)6-20-10-5-7(15)1-2-8(10)16/h1-5H,6,16H2
InChIKeyLQLHVYBMULFVQP-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 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline?
The IUPAC name of 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline (CID 79525430) is 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline.
What is the SMILES notation for 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline?
The canonical SMILES for 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline is Nc1ccc(Cl)cc1SCc1nnc(-c2ccc(Br)s2)o1.
What is the InChIKey of 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline?
The InChIKey is LQLHVYBMULFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3OS2/c14-11-4-3-9(21-11)13-18-17-12(19-13)6-20-10-5-7(15)1-2-8(10)16/h1-5H,6,16H2.
What are the key properties of 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline?
2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-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 2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline is sourced from PubChem (CID 79525430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).