1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone

C11H8BrNOS2 — CID 67758513

IUPAC1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(Br)cs2)cc1
InChIInChI=1S/C11H8BrNOS2/c1-7(14)8-2-4-9(5-3-8)16-11-13-10(12)6-15-11/h2-6H,1H3
InChIKeyLEEASCPUPFJBJA-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.26
Rot. Bonds3

About 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone

1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone (PubChem CID 67758513) has the molecular formula C11H8BrNOS2 and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone
PubChem CID67758513
Molecular FormulaC11H8BrNOS2
Molecular Weight314.23 g/mol
Exact Mass312.92
IUPAC Name1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(Br)cs2)cc1
InChIInChI=1S/C11H8BrNOS2/c1-7(14)8-2-4-9(5-3-8)16-11-13-10(12)6-15-11/h2-6H,1H3
InChIKeyLEEASCPUPFJBJA-UHFFFAOYSA-N
XLogP4.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
CID 79554566
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
1-[4-(4-aminopyrimidin-2-yl)sulfanylphenyl]ethanone
CID 134961733
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-4-methyl-1,3-thiazole
CID 79400180
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923049
1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone (CID 67758513) is 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone is CC(=O)c1ccc(Sc2nc(Br)cs2)cc1.
What is the InChIKey of 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone?
The InChIKey is LEEASCPUPFJBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNOS2/c1-7(14)8-2-4-9(5-3-8)16-11-13-10(12)6-15-11/h2-6H,1H3.
What are the key properties of 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone?
1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone has a molecular weight of 314.23 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 67758513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).