1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

C19H12BrN3O2S — CID 1325639

IUPAC1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Br)c2)c(O)c1C=C1C=c2ccccc2=N1
InChIInChI=1S/C19H12BrN3O2S/c20-12-5-3-6-14(9-12)23-18(25)15(17(24)22-19(23)26)10-13-8-11-4-1-2-7-16(11)21-13/h1-10,25H,(H,22,24,26)
InChIKeyCONXKGIUBXUORT-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.82
Rot. Bonds2

About 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1325639) has the molecular formula C19H12BrN3O2S and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1325639
Molecular FormulaC19H12BrN3O2S
Molecular Weight426.30 g/mol
Exact Mass424.98
IUPAC Name1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Br)c2)c(O)c1C=C1C=c2ccccc2=N1
InChIInChI=1S/C19H12BrN3O2S/c20-12-5-3-6-14(9-12)23-18(25)15(17(24)22-19(23)26)10-13-8-11-4-1-2-7-16(11)21-13/h1-10,25H,(H,22,24,26)
InChIKeyCONXKGIUBXUORT-UHFFFAOYSA-N
XLogP2.82
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (CID 1325639) is 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2cccc(Br)c2)c(O)c1C=C1C=c2ccccc2=N1.
What is the InChIKey of 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CONXKGIUBXUORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O2S/c20-12-5-3-6-14(9-12)23-18(25)15(17(24)22-19(23)26)10-13-8-11-4-1-2-7-16(11)21-13/h1-10,25H,(H,22,24,26).
What are the key properties of 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 426.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1325639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).