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

C16H11BrClN3OS2 — CID 44957743

IUPAC3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cccc(Br)c1
InChIInChI=1S/C16H11BrClN3OS2/c17-12-3-1-2-11(8-12)14(22)19-15-20-21-16(24-15)23-9-10-4-6-13(18)7-5-10/h1-8H,9H2,(H,19,20,22)
InChIKeyXJFRKKMGSVMRNL-UHFFFAOYSA-N
MW440.78 g/mol
LogP5.50
Rot. Bonds5

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

3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44957743) has the molecular formula C16H11BrClN3OS2 and a molecular weight of 440.78 g/mol. Its IUPAC name is 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID44957743
Molecular FormulaC16H11BrClN3OS2
Molecular Weight440.78 g/mol
Exact Mass438.92
IUPAC Name3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cccc(Br)c1
InChIInChI=1S/C16H11BrClN3OS2/c17-12-3-1-2-11(8-12)14(22)19-15-20-21-16(24-15)23-9-10-4-6-13(18)7-5-10/h1-8H,9H2,(H,19,20,22)
InChIKeyXJFRKKMGSVMRNL-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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
3-bromo-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5165487
5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 4842058
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
CID 18864524
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864525
3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864526
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957849
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 1315525
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44957762

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 44957743) is 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is XJFRKKMGSVMRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3OS2/c17-12-3-1-2-11(8-12)14(22)19-15-20-21-16(24-15)23-9-10-4-6-13(18)7-5-10/h1-8H,9H2,(H,19,20,22).
What are the key properties of 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide 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 3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44957743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).