2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole

C19H14BrN3OS2 — CID 38873588

IUPAC2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(SCc3csc(Cc4ccccc4)n3)o2)c1
InChIInChI=1S/C19H14BrN3OS2/c20-15-8-4-7-14(10-15)18-22-23-19(24-18)26-12-16-11-25-17(21-16)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2
InChIKeyBUZJGUWXXCUPIT-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.84
Rot. Bonds6

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

2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole (PubChem CID 38873588) has the molecular formula C19H14BrN3OS2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole
PubChem CID38873588
Molecular FormulaC19H14BrN3OS2
Molecular Weight444.38 g/mol
Exact Mass442.98
IUPAC Name2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(SCc3csc(Cc4ccccc4)n3)o2)c1
InChIInChI=1S/C19H14BrN3OS2/c20-15-8-4-7-14(10-15)18-22-23-19(24-18)26-12-16-11-25-17(21-16)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2
InChIKeyBUZJGUWXXCUPIT-UHFFFAOYSA-N
XLogP5.84
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 38867895
2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46435510
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9263800
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 92718982
6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1276590
2-benzyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 43075355
2-benzyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38870013
2-(3-bromophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 82488242
2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 16571272
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole (CID 38873588) is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole is Brc1cccc(-c2nnc(SCc3csc(Cc4ccccc4)n3)o2)c1.
What is the InChIKey of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole?
The InChIKey is BUZJGUWXXCUPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3OS2/c20-15-8-4-7-14(10-15)18-22-23-19(24-18)26-12-16-11-25-17(21-16)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2.
What are the key properties of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole?
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole has a molecular weight of 444.38 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 38873588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).