5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C20H13BrClN3O2S — CID 137129084

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)c(=O)[nH]c2=S)cc1Cl
InChIInChI=1S/C20H13BrClN3O2S/c1-10-2-4-13(8-16(10)22)25-19(27)15(18(26)24-20(25)28)6-11-9-23-17-5-3-12(21)7-14(11)17/h2-9,27H,1H3,(H,24,26,28)
InChIKeyLBURBEIBBJGEQJ-UHFFFAOYSA-N
MW474.77 g/mol
LogP5.58
Rot. Bonds2

About 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 137129084) has the molecular formula C20H13BrClN3O2S and a molecular weight of 474.77 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID137129084
Molecular FormulaC20H13BrClN3O2S
Molecular Weight474.77 g/mol
Exact Mass472.96
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)c(=O)[nH]c2=S)cc1Cl
InChIInChI=1S/C20H13BrClN3O2S/c1-10-2-4-13(8-16(10)22)25-19(27)15(18(26)24-20(25)28)6-11-9-23-17-5-3-12(21)7-14(11)17/h2-9,27H,1H3,(H,24,26,28)
InChIKeyLBURBEIBBJGEQJ-UHFFFAOYSA-N
XLogP5.58
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135642672
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135474151
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135469755
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 4625058
6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 1309660
5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
CID 137068619
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137147657

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 137129084) is 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is Cc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)c(=O)[nH]c2=S)cc1Cl.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LBURBEIBBJGEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3O2S/c1-10-2-4-13(8-16(10)22)25-19(27)15(18(26)24-20(25)28)6-11-9-23-17-5-3-12(21)7-14(11)17/h2-9,27H,1H3,(H,24,26,28).
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 474.77 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137129084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).