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

C20H15N3O2S — CID 135403101

IUPAC6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C20H15N3O2S/c1-12-6-2-5-9-17(12)23-19(25)15(18(24)22-20(23)26)10-13-11-21-16-8-4-3-7-14(13)16/h2-11,25H,1H3,(H,22,24,26)/b13-10+
InChIKeyOOPWIGLNCFJZIR-JLHYYAGUSA-N
MW361.43 g/mol
LogP4.17
Rot. Bonds2

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

6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 135403101) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID135403101
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C20H15N3O2S/c1-12-6-2-5-9-17(12)23-19(25)15(18(24)22-20(23)26)10-13-11-21-16-8-4-3-7-14(13)16/h2-11,25H,1H3,(H,22,24,26)/b13-10+
InChIKeyOOPWIGLNCFJZIR-JLHYYAGUSA-N
XLogP4.17
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.17
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 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 135403101) is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccccc1-n1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OOPWIGLNCFJZIR-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-12-6-2-5-9-17(12)23-19(25)15(18(24)22-20(23)26)10-13-11-21-16-8-4-3-7-14(13)16/h2-11,25H,1H3,(H,22,24,26)/b13-10+.
What are the key properties of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 361.43 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135403101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).