3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one

C11H6BrN3OS — CID 137078719

IUPAC3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c(-c3ccc(Br)cc3)nsc12
InChIInChI=1S/C11H6BrN3OS/c12-7-3-1-6(2-4-7)8-9-10(17-15-8)11(16)14-5-13-9/h1-5H,(H,13,14,16)
InChIKeyMTWBXKCKJGDZIF-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.81
Rot. Bonds1

About 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one

3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 137078719) has the molecular formula C11H6BrN3OS and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID137078719
Molecular FormulaC11H6BrN3OS
Molecular Weight308.16 g/mol
Exact Mass306.94
IUPAC Name3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c(-c3ccc(Br)cc3)nsc12
InChIInChI=1S/C11H6BrN3OS/c12-7-3-1-6(2-4-7)8-9-10(17-15-8)11(16)14-5-13-9/h1-5H,(H,13,14,16)
InChIKeyMTWBXKCKJGDZIF-UHFFFAOYSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one
CID 170693628
5-(4-bromophenyl)-1H-pyrimidin-6-one
CID 106517913
5-bromo-4-phenyl-1H-pyrimidin-6-one
CID 135502028
N-(4-bromo-2-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841770
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136890194
5-(4-bromophenyl)-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146674053
3-(4-bromophenyl)-1,4,2-dithiazol-5-one
CID 71321188
4-bromo-5-iodo-1H-pyrimidin-6-one
CID 136757882
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
CID 95498236
8-bromo-6-methyl-3H-quinazolin-4-one
CID 135743687

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one (CID 137078719) is 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c(-c3ccc(Br)cc3)nsc12.
What is the InChIKey of 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MTWBXKCKJGDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3OS/c12-7-3-1-6(2-4-7)8-9-10(17-15-8)11(16)14-5-13-9/h1-5H,(H,13,14,16).
What are the key properties of 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 308.16 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137078719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).