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

C17H15BrN4O2S2 — CID 16518890

IUPACN-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)Nc3ccc(Br)cc3)s2)c1
InChIInChI=1S/C17H15BrN4O2S2/c1-24-14-4-2-3-13(9-14)20-16-21-22-17(26-16)25-10-15(23)19-12-7-5-11(18)6-8-12/h2-9H,10H2,1H3,(H,19,23)(H,20,21)
InChIKeyXIECHGKKPNDTQW-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.78
Rot. Bonds7

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

N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16518890) has the molecular formula C17H15BrN4O2S2 and a molecular weight of 451.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16518890
Molecular FormulaC17H15BrN4O2S2
Molecular Weight451.37 g/mol
Exact Mass449.98
IUPAC NameN-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)Nc3ccc(Br)cc3)s2)c1
InChIInChI=1S/C17H15BrN4O2S2/c1-24-14-4-2-3-13(9-14)20-16-21-22-17(26-16)25-10-15(23)19-12-7-5-11(18)6-8-12/h2-9H,10H2,1H3,(H,19,23)(H,20,21)
InChIKeyXIECHGKKPNDTQW-UHFFFAOYSA-N
XLogP4.78
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832963
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119
N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8967891
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
2-[[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2559237
N-(2,4-dichlorophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518912
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 27060775
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16518917
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9118590
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16518890) is N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cccc(Nc2nnc(SCC(=O)Nc3ccc(Br)cc3)s2)c1.
What is the InChIKey of N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XIECHGKKPNDTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S2/c1-24-14-4-2-3-13(9-14)20-16-21-22-17(26-16)25-10-15(23)19-12-7-5-11(18)6-8-12/h2-9H,10H2,1H3,(H,19,23)(H,20,21).
What are the key properties of N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 451.37 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16518890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).