N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide

C20H17BrN2O2S2 — CID 16900113

IUPACN-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H17BrN2O2S2/c1-13(24)15-4-8-17(9-5-15)22-19(25)10-18-12-27-20(23-18)26-11-14-2-6-16(21)7-3-14/h2-9,12H,10-11H2,1H3,(H,22,25)
InChIKeyCRCPEYVKOHVPCL-UHFFFAOYSA-N
MW461.41 g/mol
LogP5.58
Rot. Bonds7

About N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide

N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 16900113) has the molecular formula C20H17BrN2O2S2 and a molecular weight of 461.41 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
PubChem CID16900113
Molecular FormulaC20H17BrN2O2S2
Molecular Weight461.41 g/mol
Exact Mass459.99
IUPAC NameN-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H17BrN2O2S2/c1-13(24)15-4-8-17(9-5-15)22-19(25)10-18-12-27-20(23-18)26-11-14-2-6-16(21)7-3-14/h2-9,12H,10-11H2,1H3,(H,22,25)
InChIKeyCRCPEYVKOHVPCL-UHFFFAOYSA-N
XLogP5.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16900109
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide
CID 16898741
N-(4-acetamidophenyl)-2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900041
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 16900060
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16900058
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-acetylphenyl)acetamide
CID 16898611
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900107
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900065
methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16899737
N-(4-acetamidophenyl)-2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 25284491
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide
CID 16898739
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 16898778

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide (CID 16900113) is N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide is CC(=O)c1ccc(NC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is CRCPEYVKOHVPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S2/c1-13(24)15-4-8-17(9-5-15)22-19(25)10-18-12-27-20(23-18)26-11-14-2-6-16(21)7-3-14/h2-9,12H,10-11H2,1H3,(H,22,25).
What are the key properties of N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide?
N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 461.41 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16900113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).