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

C21H21BrN2O2S2 — CID 16900143

IUPAC2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(CCNC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C21H21BrN2O2S2/c1-26-19-4-2-3-15(11-19)9-10-23-20(25)12-18-14-28-21(24-18)27-13-16-5-7-17(22)8-6-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,25)
InChIKeyBWJPDLYETXDWTG-UHFFFAOYSA-N
MW477.45 g/mol
LogP5.11
Rot. Bonds9

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

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 16900143) has the molecular formula C21H21BrN2O2S2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
PubChem CID16900143
Molecular FormulaC21H21BrN2O2S2
Molecular Weight477.45 g/mol
Exact Mass476.02
IUPAC Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(CCNC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C21H21BrN2O2S2/c1-26-19-4-2-3-15(11-19)9-10-23-20(25)12-18-14-28-21(24-18)27-13-16-5-7-17(22)8-6-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,25)
InChIKeyBWJPDLYETXDWTG-UHFFFAOYSA-N
XLogP5.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.11
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-(2-methoxyethyl)acetamide
CID 16900065
N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900302
N-[2-(3-methoxyphenyl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899507
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16900058
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 16899362
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16898863
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16900109
2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16900678
N-(3-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900319
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-propan-2-ylacetamide
CID 16900060
N-[4-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41227905

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide (CID 16900143) is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(CCNC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)c1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is BWJPDLYETXDWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S2/c1-26-19-4-2-3-15(11-19)9-10-23-20(25)12-18-14-28-21(24-18)27-13-16-5-7-17(22)8-6-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,25).
What are the key properties of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 477.45 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 16900143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).