2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

C20H17BrN2O2S2 — CID 24589876

IUPAC2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)sc1CC(N)=O
InChIInChI=1S/C20H17BrN2O2S2/c1-12-18(10-19(22)25)27-20(23-12)26-11-17(24)15-4-2-13(3-5-15)14-6-8-16(21)9-7-14/h2-9H,10-11H2,1H3,(H2,22,25)
InChIKeyQKORGMAIXZIHLO-UHFFFAOYSA-N
MW461.41 g/mol
LogP4.88
Rot. Bonds7

About 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 24589876) has the molecular formula C20H17BrN2O2S2 and a molecular weight of 461.41 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID24589876
Molecular FormulaC20H17BrN2O2S2
Molecular Weight461.41 g/mol
Exact Mass459.99
IUPAC Name2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)sc1CC(N)=O
InChIInChI=1S/C20H17BrN2O2S2/c1-12-18(10-19(22)25)27-20(23-12)26-11-17(24)15-4-2-13(3-5-15)14-6-8-16(21)9-7-14/h2-9H,10-11H2,1H3,(H2,22,25)
InChIKeyQKORGMAIXZIHLO-UHFFFAOYSA-N
XLogP4.88
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399584
2-[2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589885
2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46683590
methyl 2-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 43037980
2-[2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46683651
1-(4-bromophenyl)-2-(thiatriazol-5-ylsulfanyl)ethanone
CID 4187899
2-[2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589851
2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 118047591
2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46683652
2-[2-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46527887
1-(4-bromophenyl)-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)ethanone
CID 603215
2-[2-[1-(4-chlorophenyl)ethylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
CID 47068561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (CID 24589876) is 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(SCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)sc1CC(N)=O.
What is the InChIKey of 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is QKORGMAIXZIHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S2/c1-12-18(10-19(22)25)27-20(23-12)26-11-17(24)15-4-2-13(3-5-15)14-6-8-16(21)9-7-14/h2-9H,10-11H2,1H3,(H2,22,25).
What are the key properties of 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 461.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 24589876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).