2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole

C14H10BrN5O2S3 — CID 52709512

IUPAC2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(SCc3nc(-c4cc(Br)cs4)no3)o2)cs1
InChIInChI=1S/C14H10BrN5O2S3/c1-7-16-9(5-23-7)3-11-18-19-14(21-11)25-6-12-17-13(20-22-12)10-2-8(15)4-24-10/h2,4-5H,3,6H2,1H3
InChIKeyMKBYMDUJQSRMME-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.59
Rot. Bonds6

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

2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole (PubChem CID 52709512) has the molecular formula C14H10BrN5O2S3 and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
PubChem CID52709512
Molecular FormulaC14H10BrN5O2S3
Molecular Weight456.37 g/mol
Exact Mass454.92
IUPAC Name2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(SCc3nc(-c4cc(Br)cs4)no3)o2)cs1
InChIInChI=1S/C14H10BrN5O2S3/c1-7-16-9(5-23-7)3-11-18-19-14(21-11)25-6-12-17-13(20-22-12)10-2-8(15)4-24-10/h2,4-5H,3,6H2,1H3
InChIKeyMKBYMDUJQSRMME-UHFFFAOYSA-N
XLogP4.59
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole (CID 52709512) is 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole is Cc1nc(Cc2nnc(SCc3nc(-c4cc(Br)cs4)no3)o2)cs1.
What is the InChIKey of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is MKBYMDUJQSRMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O2S3/c1-7-16-9(5-23-7)3-11-18-19-14(21-11)25-6-12-17-13(20-22-12)10-2-8(15)4-24-10/h2,4-5H,3,6H2,1H3.
What are the key properties of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 456.37 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 52709512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).