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

C19H17BrN2O2S2 — CID 16900109

IUPAC2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H17BrN2O2S2/c1-24-17-8-6-15(7-9-17)21-18(23)10-16-12-26-19(22-16)25-11-13-2-4-14(20)5-3-13/h2-9,12H,10-11H2,1H3,(H,21,23)
InChIKeyFBVZJYYYUUTQLS-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.39
Rot. Bonds7

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

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 16900109) has the molecular formula C19H17BrN2O2S2 and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID16900109
Molecular FormulaC19H17BrN2O2S2
Molecular Weight449.40 g/mol
Exact Mass447.99
IUPAC Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H17BrN2O2S2/c1-24-17-8-6-15(7-9-17)21-18(23)10-16-12-26-19(22-16)25-11-13-2-4-14(20)5-3-13/h2-9,12H,10-11H2,1H3,(H,21,23)
InChIKeyFBVZJYYYUUTQLS-UHFFFAOYSA-N
XLogP5.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900113
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
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900065
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465
methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16899737
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide
CID 16898741
2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16900699
N-(3-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900319
N-(4-acetamidophenyl)-2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900041
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 16899982
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 16900143

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide (CID 16900109) is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cc2csc(SCc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is FBVZJYYYUUTQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S2/c1-24-17-8-6-15(7-9-17)21-18(23)10-16-12-26-19(22-16)25-11-13-2-4-14(20)5-3-13/h2-9,12H,10-11H2,1H3,(H,21,23).
What are the key properties of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 449.40 g/mol, XLogP of 5.39, 7 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16900109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).