2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

C18H12BrN3OS2 — CID 29351676

IUPAC2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(CSc3nc(-c4ccccc4)cs3)o2)cc1
InChIInChI=1S/C18H12BrN3OS2/c19-14-8-6-13(7-9-14)17-22-21-16(23-17)11-25-18-20-15(10-24-18)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyBSNLMUYXUOLXSH-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.91
Rot. Bonds5

About 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 29351676) has the molecular formula C18H12BrN3OS2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID29351676
Molecular FormulaC18H12BrN3OS2
Molecular Weight430.35 g/mol
Exact Mass428.96
IUPAC Name2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(CSc3nc(-c4ccccc4)cs3)o2)cc1
InChIInChI=1S/C18H12BrN3OS2/c19-14-8-6-13(7-9-14)17-22-21-16(23-17)11-25-18-20-15(10-24-18)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyBSNLMUYXUOLXSH-UHFFFAOYSA-N
XLogP5.91
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47093988
2-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 112778299
2-phenyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2106171
2-(4-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16541594
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 9484079
2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 86778427
2-[2-(4-bromophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110656038
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
CID 3406773
2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 137168996
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7837089
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
2-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 6457752

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 29351676) is 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is Brc1ccc(-c2nnc(CSc3nc(-c4ccccc4)cs3)o2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is BSNLMUYXUOLXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS2/c19-14-8-6-13(7-9-14)17-22-21-16(23-17)11-25-18-20-15(10-24-18)12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 430.35 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 29351676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).