3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C17H11BrF2N4O2S2 — CID 40832931

IUPAC3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H11BrF2N4O2S2/c18-10-3-1-2-9(6-10)15(26)22-16-23-24-17(28-16)27-8-14(25)21-13-5-4-11(19)7-12(13)20/h1-7H,8H2,(H,21,25)(H,22,23,26)
InChIKeyZOBJJBKMCKWNDP-UHFFFAOYSA-N
MW485.34 g/mol
LogP4.56
Rot. Bonds6

About 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832931) has the molecular formula C17H11BrF2N4O2S2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40832931
Molecular FormulaC17H11BrF2N4O2S2
Molecular Weight485.34 g/mol
Exact Mass483.95
IUPAC Name3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H11BrF2N4O2S2/c18-10-3-1-2-9(6-10)15(26)22-16-23-24-17(28-16)27-8-14(25)21-13-5-4-11(19)7-12(13)20/h1-7H,8H2,(H,21,25)(H,22,23,26)
InChIKeyZOBJJBKMCKWNDP-UHFFFAOYSA-N
XLogP4.56
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-bromo-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23857070
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 38916745
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 40833626
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832936
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832370
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 3524634
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705
N-(4-bromo-2-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42975175
3-bromo-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5165487
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 4150286

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40832931) is 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)Nc1ccc(F)cc1F.
What is the InChIKey of 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZOBJJBKMCKWNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2N4O2S2/c18-10-3-1-2-9(6-10)15(26)22-16-23-24-17(28-16)27-8-14(25)21-13-5-4-11(19)7-12(13)20/h1-7H,8H2,(H,21,25)(H,22,23,26).
What are the key properties of 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 485.34 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).