N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide

C16H9BrF3N3OS — CID 4652034

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF3N3OS/c17-12-6-4-9(5-7-12)14-22-23-15(25-14)21-13(24)10-2-1-3-11(8-10)16(18,19)20/h1-8H,(H,21,23,24)
InChIKeyITJHHKWHXPBTCK-UHFFFAOYSA-N
MW428.23 g/mol
LogP5.24
Rot. Bonds3

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 4652034) has the molecular formula C16H9BrF3N3OS and a molecular weight of 428.23 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID4652034
Molecular FormulaC16H9BrF3N3OS
Molecular Weight428.23 g/mol
Exact Mass426.96
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF3N3OS/c17-12-6-4-9(5-7-12)14-22-23-15(25-14)21-13(24)10-2-1-3-11(8-10)16(18,19)20/h1-8H,(H,21,23,24)
InChIKeyITJHHKWHXPBTCK-UHFFFAOYSA-N
XLogP5.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.23
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3669135
N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 878365
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
N-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 569511
2-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 739348
4-fluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741029
4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745385
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 1123721
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 3643794
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 134137371
3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 134137576

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide (CID 4652034) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ITJHHKWHXPBTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N3OS/c17-12-6-4-9(5-7-12)14-22-23-15(25-14)21-13(24)10-2-1-3-11(8-10)16(18,19)20/h1-8H,(H,21,23,24).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 428.23 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4652034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).