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

C17H14BrN3OS2 — CID 3457858

IUPAC2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C17H14BrN3OS2/c1-11-6-8-12(9-7-11)10-23-17-21-20-16(24-17)19-15(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,20,22)
InChIKeyNDORPBMVTRMLKE-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.15
Rot. Bonds5

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

2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3457858) has the molecular formula C17H14BrN3OS2 and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3457858
Molecular FormulaC17H14BrN3OS2
Molecular Weight420.36 g/mol
Exact Mass418.98
IUPAC Name2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C17H14BrN3OS2/c1-11-6-8-12(9-7-11)10-23-17-21-20-16(24-17)19-15(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,20,22)
InChIKeyNDORPBMVTRMLKE-UHFFFAOYSA-N
XLogP5.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.15
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

2-bromo-N-[5-[(3,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805787
2,3-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 8838612
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
2-bromo-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23969392
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801
2-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40833532
2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4985892
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
2,4-dimethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42448319
2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3457858) is 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1.
What is the InChIKey of 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is NDORPBMVTRMLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS2/c1-11-6-8-12(9-7-11)10-23-17-21-20-16(24-17)19-15(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,20,22).
What are the key properties of 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 420.36 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3457858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).