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

C27H21N3O2S — CID 135421580

IUPAC6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)n(-c2ccccc2C)c1=S
InChIInChI=1S/C27H21N3O2S/c1-17-9-3-7-13-23(17)29-25(31)21(15-19-16-28-22-12-6-5-11-20(19)22)26(32)30(27(29)33)24-14-8-4-10-18(24)2/h3-16,31H,1-2H3/b19-15+
InChIKeyHMHKGNQICBUXNV-XDJHFCHBSA-N
MW451.55 g/mol
LogP5.94
Rot. Bonds3

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

6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 135421580) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID135421580
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)n(-c2ccccc2C)c1=S
InChIInChI=1S/C27H21N3O2S/c1-17-9-3-7-13-23(17)29-25(31)21(15-19-16-28-22-12-6-5-11-20(19)22)26(32)30(27(29)33)24-14-8-4-10-18(24)2/h3-16,31H,1-2H3/b19-15+
InChIKeyHMHKGNQICBUXNV-XDJHFCHBSA-N
XLogP5.94
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
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]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 135421580) is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccccc1-n1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)n(-c2ccccc2C)c1=S.
What is the InChIKey of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HMHKGNQICBUXNV-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-17-9-3-7-13-23(17)29-25(31)21(15-19-16-28-22-12-6-5-11-20(19)22)26(32)30(27(29)33)24-14-8-4-10-18(24)2/h3-16,31H,1-2H3/b19-15+.
What are the key properties of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 451.55 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-bis(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135421580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).