2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C18H14BrN3O3S2 — CID 4699584

IUPAC2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(COc1ccc(Br)cc1)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C18H14BrN3O3S2/c19-13-6-8-14(9-7-13)25-10-16(24)20-17-21-22-18(27-17)26-11-15(23)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,24)
InChIKeyONLCBCAQNBEIRU-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.29
Rot. Bonds8

About 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 4699584) has the molecular formula C18H14BrN3O3S2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID4699584
Molecular FormulaC18H14BrN3O3S2
Molecular Weight464.37 g/mol
Exact Mass462.97
IUPAC Name2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(COc1ccc(Br)cc1)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C18H14BrN3O3S2/c19-13-6-8-14(9-7-13)25-10-16(24)20-17-21-22-18(27-17)26-11-15(23)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,24)
InChIKeyONLCBCAQNBEIRU-UHFFFAOYSA-N
XLogP4.29
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 18864397
2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614
cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 93126138
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 18561131
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 35271332
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
CID 100636314
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 4699584) is 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is O=C(COc1ccc(Br)cc1)Nc1nnc(SCC(=O)c2ccccc2)s1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ONLCBCAQNBEIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3S2/c19-13-6-8-14(9-7-13)25-10-16(24)20-17-21-22-18(27-17)26-11-15(23)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,24).
What are the key properties of 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 464.37 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 4699584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).