6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C20H15N3O3S — CID 135451142

IUPAC6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H15N3O3S/c1-26-14-8-6-13(7-9-14)23-19(25)16(18(24)22-20(23)27)10-12-11-21-17-5-3-2-4-15(12)17/h2-11,25H,1H3,(H,22,24,27)/b12-10+
InChIKeyGNZBZMYYDQMTOT-ZRDIBKRKSA-N
MW377.43 g/mol
LogP3.87
Rot. Bonds3

About 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 135451142) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID135451142
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H15N3O3S/c1-26-14-8-6-13(7-9-14)23-19(25)16(18(24)22-20(23)27)10-12-11-21-17-5-3-2-4-15(12)17/h2-11,25H,1H3,(H,22,24,27)/b12-10+
InChIKeyGNZBZMYYDQMTOT-ZRDIBKRKSA-N
XLogP3.87
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 135451142) is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GNZBZMYYDQMTOT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-26-14-8-6-13(7-9-14)23-19(25)16(18(24)22-20(23)27)10-12-11-21-17-5-3-2-4-15(12)17/h2-11,25H,1H3,(H,22,24,27)/b12-10+.
What are the key properties of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 377.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135451142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).