2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide

C15H13BrN2OS — CID 89120047

IUPAC2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCC#Cc1ccc(-c2csc(NC(=O)CBr)n2)cc1
InChIInChI=1S/C15H13BrN2OS/c1-2-3-4-11-5-7-12(8-6-11)13-10-20-15(17-13)18-14(19)9-16/h5-8,10H,2,9H2,1H3,(H,17,18,19)
InChIKeyNKFJCZCRVHMCGX-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.90
Rot. Bonds3

About 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide

2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 89120047) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID89120047
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCC#Cc1ccc(-c2csc(NC(=O)CBr)n2)cc1
InChIInChI=1S/C15H13BrN2OS/c1-2-3-4-11-5-7-12(8-6-11)13-10-20-15(17-13)18-14(19)9-16/h5-8,10H,2,9H2,1H3,(H,17,18,19)
InChIKeyNKFJCZCRVHMCGX-UHFFFAOYSA-N
XLogP3.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
2-bromo-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 87665224
2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
2-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3545136
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8718906
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3986058
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
CID 19194823
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide (CID 89120047) is 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide is CCC#Cc1ccc(-c2csc(NC(=O)CBr)n2)cc1.
What is the InChIKey of 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is NKFJCZCRVHMCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-2-3-4-11-5-7-12(8-6-11)13-10-20-15(17-13)18-14(19)9-16/h5-8,10H,2,9H2,1H3,(H,17,18,19).
What are the key properties of 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide?
2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 349.25 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 89120047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).