N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C12H10BrN3O2S2 — CID 1227916

IUPACN-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C12H10BrN3O2S2/c1-7(17)14-11-15-16-12(20-11)19-6-10(18)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15,17)
InChIKeyVDDRGOCVUNVGGC-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.23
Rot. Bonds5

About N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1227916) has the molecular formula C12H10BrN3O2S2 and a molecular weight of 372.27 g/mol. Its IUPAC name is N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1227916
Molecular FormulaC12H10BrN3O2S2
Molecular Weight372.27 g/mol
Exact Mass370.94
IUPAC NameN-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C12H10BrN3O2S2/c1-7(17)14-11-15-16-12(20-11)19-6-10(18)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15,17)
InChIKeyVDDRGOCVUNVGGC-UHFFFAOYSA-N
XLogP3.23
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 2398937
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 3643794
N-(5-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
CID 975509
N-(5-((4-bromobenzyl)thio)-1,3,4-thiadiazol-2-yl)-2-fluorobenzamide
CID 5114040
4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 509776
N-{5-[(2-oxo-2-phenylethyl)thio]-1,3,4-thiadiazol-2-yl}acetamide
CID 717874
N-(5-((4-bromobenzyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 886994
(2E)-N-{5-[(2-oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-phenylprop-2-enamide
CID 1315189
N-{5-[(2-oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-phenylpropanamide
CID 1845047
N-(5-((4-bromobenzyl)thio)-1,3,4-thiadiazol-2-yl)butyramide
CID 4102677
4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4582795
1-Tert-butyl-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385390

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 1227916) is N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VDDRGOCVUNVGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S2/c1-7(17)14-11-15-16-12(20-11)19-6-10(18)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15,17).
What are the key properties of N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 372.27 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1227916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).