2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H14BrN3O2S — CID 171344955

IUPAC2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccc(-c3cccc(O)c3)cc2)s1)c1ccccc1Br
InChIInChI=1S/C21H14BrN3O2S/c22-18-7-2-1-6-17(18)19(27)23-21-25-24-20(28-21)14-10-8-13(9-11-14)15-4-3-5-16(26)12-15/h1-12,26H,(H,23,25,27)
InChIKeyWRBRJSBQVMFDGA-UHFFFAOYSA-N
MW452.33 g/mol
LogP5.59
Rot. Bonds4

About 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 171344955) has the molecular formula C21H14BrN3O2S and a molecular weight of 452.33 g/mol. Its IUPAC name is 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID171344955
Molecular FormulaC21H14BrN3O2S
Molecular Weight452.33 g/mol
Exact Mass451.00
IUPAC Name2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccc(-c3cccc(O)c3)cc2)s1)c1ccccc1Br
InChIInChI=1S/C21H14BrN3O2S/c22-18-7-2-1-6-17(18)19(27)23-21-25-24-20(28-21)14-10-8-13(9-11-14)15-4-3-5-16(26)12-15/h1-12,26H,(H,23,25,27)
InChIKeyWRBRJSBQVMFDGA-UHFFFAOYSA-N
XLogP5.59
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.33
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23969392
2-bromo-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191838
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 23966330
2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4635560
4-bromo-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55824791
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176851
N-(5-phenyl-1,3,4-thiadiazol-2-yl)quinoline-5-carboxamide
CID 134011955
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide
CID 16813829
2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45014096
5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4142059
2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3457858
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydro-2-benzofuran-4-carboxamide
CID 167755198

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 171344955) is 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(-c2ccc(-c3cccc(O)c3)cc2)s1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WRBRJSBQVMFDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O2S/c22-18-7-2-1-6-17(18)19(27)23-21-25-24-20(28-21)14-10-8-13(9-11-14)15-4-3-5-16(26)12-15/h1-12,26H,(H,23,25,27).
What are the key properties of 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 452.33 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[4-(3-hydroxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 171344955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).