5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C19H14N4O3S — CID 1417634

IUPAC5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(-n2c(O)c(C=C3N=c4ccccc4=N3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C19H14N4O3S/c1-26-12-6-4-5-11(9-12)23-18(25)13(17(24)22-19(23)27)10-16-20-14-7-2-3-8-15(14)21-16/h2-10,25H,1H3,(H,22,24,27)
InChIKeyDTSJQQKOTUCFDP-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.86
Rot. Bonds3

About 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1417634) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1417634
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(-n2c(O)c(C=C3N=c4ccccc4=N3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C19H14N4O3S/c1-26-12-6-4-5-11(9-12)23-18(25)13(17(24)22-19(23)27)10-16-20-14-7-2-3-8-15(14)21-16/h2-10,25H,1H3,(H,22,24,27)
InChIKeyDTSJQQKOTUCFDP-UHFFFAOYSA-N
XLogP1.86
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1417634) is 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1cccc(-n2c(O)c(C=C3N=c4ccccc4=N3)c(=O)[nH]c2=S)c1.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DTSJQQKOTUCFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-26-12-6-4-5-11(9-12)23-18(25)13(17(24)22-19(23)27)10-16-20-14-7-2-3-8-15(14)21-16/h2-10,25H,1H3,(H,22,24,27).
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 378.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1417634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).