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

C21H13Br2N3O2S — CID 155943213

IUPAC4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)s1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2N3O2S/c22-15-5-1-13(2-6-15)19(27)24-21-26-25-20(29-21)14-3-9-17(10-4-14)28-18-11-7-16(23)8-12-18/h1-12H,(H,24,26,27)
InChIKeyOJBWEFXFKKNYQN-UHFFFAOYSA-N
MW531.23 g/mol
LogP6.77
Rot. Bonds5

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

4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 155943213) has the molecular formula C21H13Br2N3O2S and a molecular weight of 531.23 g/mol. Its IUPAC name is 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID155943213
Molecular FormulaC21H13Br2N3O2S
Molecular Weight531.23 g/mol
Exact Mass528.91
IUPAC Name4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)s1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2N3O2S/c22-15-5-1-13(2-6-15)19(27)24-21-26-25-20(29-21)14-3-9-17(10-4-14)28-18-11-7-16(23)8-12-18/h1-12H,(H,24,26,27)
InChIKeyOJBWEFXFKKNYQN-UHFFFAOYSA-N
XLogP6.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.23
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 155943154
4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]benzamide
CID 56548861
N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 139582491
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 3502280
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-chlorobenzamide
CID 5050273
4-bromo-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4562211
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560
N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 73254179
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 4142881
6-(4-bromophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 55786845

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 155943213) is 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)s1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is OJBWEFXFKKNYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2N3O2S/c22-15-5-1-13(2-6-15)19(27)24-21-26-25-20(29-21)14-3-9-17(10-4-14)28-18-11-7-16(23)8-12-18/h1-12H,(H,24,26,27).
What are the key properties of 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 531.23 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 155943213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).