2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid

C13H11BrN2O3S — CID 28690380

IUPAC2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESCc1[nH]c(=S)n(-c2cccc(Br)c2)c(=O)c1CC(=O)O
InChIInChI=1S/C13H11BrN2O3S/c1-7-10(6-11(17)18)12(19)16(13(20)15-7)9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H,15,20)(H,17,18)
InChIKeyWTAKLUDVFDKFOI-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.59
Rot. Bonds3

About 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid

2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (PubChem CID 28690380) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
PubChem CID28690380
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESCc1[nH]c(=S)n(-c2cccc(Br)c2)c(=O)c1CC(=O)O
InChIInChI=1S/C13H11BrN2O3S/c1-7-10(6-11(17)18)12(19)16(13(20)15-7)9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H,15,20)(H,17,18)
InChIKeyWTAKLUDVFDKFOI-UHFFFAOYSA-N
XLogP2.59
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124840
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 82528327
2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125451672
3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 43327669
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82135247
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4993473
2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 50888969
3-(3-bromophenyl)-2,5-dimethylimidazole-4-carboxylic acid
CID 82308012
2-(8-hydroxy-2-methyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84696464
3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005896
2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 686779

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (CID 28690380) is 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is Cc1[nH]c(=S)n(-c2cccc(Br)c2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is WTAKLUDVFDKFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-7-10(6-11(17)18)12(19)16(13(20)15-7)9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H,15,20)(H,17,18).
What are the key properties of 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 355.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 28690380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).