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

C15H17BrN2O2S2 — CID 16900065

IUPAC2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1csc(SCc2ccc(Br)cc2)n1
InChIInChI=1S/C15H17BrN2O2S2/c1-20-7-6-17-14(19)8-13-10-22-15(18-13)21-9-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H,17,19)
InChIKeyRHQHEDYNBPQLFG-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.50
Rot. Bonds8

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

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 16900065) has the molecular formula C15H17BrN2O2S2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
PubChem CID16900065
Molecular FormulaC15H17BrN2O2S2
Molecular Weight401.35 g/mol
Exact Mass399.99
IUPAC Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1csc(SCc2ccc(Br)cc2)n1
InChIInChI=1S/C15H17BrN2O2S2/c1-20-7-6-17-14(19)8-13-10-22-15(18-13)21-9-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H,17,19)
InChIKeyRHQHEDYNBPQLFG-UHFFFAOYSA-N
XLogP3.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16899938
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16900058
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 16900143
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900526
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-(4-methoxyphenyl)acetamide
CID 16900109
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900107
N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900302
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899798
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899931
N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900113
N-butyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide (CID 16900065) is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cc1csc(SCc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is RHQHEDYNBPQLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S2/c1-20-7-6-17-14(19)8-13-10-22-15(18-13)21-9-11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H,17,19).
What are the key properties of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide?
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 401.35 g/mol, XLogP of 3.50, 8 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-methoxyethyl)acetamide is sourced from PubChem (CID 16900065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).