N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide

C16H11BrClN3OS2 — CID 1315525

IUPACN-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
SMILESO=C(Nc1nnc(SCc2cccc(Br)c2)s1)c1ccccc1Cl
InChIInChI=1S/C16H11BrClN3OS2/c17-11-5-3-4-10(8-11)9-23-16-21-20-15(24-16)19-14(22)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,20,22)
InChIKeyPHHSIIYCMHBWRU-UHFFFAOYSA-N
MW440.78 g/mol
LogP5.50
Rot. Bonds5

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

N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide (PubChem CID 1315525) has the molecular formula C16H11BrClN3OS2 and a molecular weight of 440.78 g/mol. Its IUPAC name is N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
PubChem CID1315525
Molecular FormulaC16H11BrClN3OS2
Molecular Weight440.78 g/mol
Exact Mass438.92
IUPAC NameN-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
SMILESO=C(Nc1nnc(SCc2cccc(Br)c2)s1)c1ccccc1Cl
InChIInChI=1S/C16H11BrClN3OS2/c17-11-5-3-4-10(8-11)9-23-16-21-20-15(24-16)19-14(22)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,20,22)
InChIKeyPHHSIIYCMHBWRU-UHFFFAOYSA-N
XLogP5.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.78
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100537532
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 44957677
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
5-bromo-2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16549522
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
2-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40833532
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673
2-bromo-N-[5-[(3,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805787
4-bromo-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23876419

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide (CID 1315525) is N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide is O=C(Nc1nnc(SCc2cccc(Br)c2)s1)c1ccccc1Cl.
What is the InChIKey of N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The InChIKey is PHHSIIYCMHBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3OS2/c17-11-5-3-4-10(8-11)9-23-16-21-20-15(24-16)19-14(22)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,20,22).
What are the key properties of N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide has a molecular weight of 440.78 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 1315525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).