6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C20H15N3O3S — CID 135467574

IUPAC6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=C1\C=Nc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C20H15N3O3S/c24-18-16(19(25)23-20(27)22-18)8-13-10-21-17-7-6-14(9-15(13)17)26-11-12-4-2-1-3-5-12/h1-10H,11H2,(H3,22,23,24,25,27)/b13-8+
InChIKeyYFUSGSNLFCAYGA-MDWZMJQESA-N
MW377.43 g/mol
LogP3.97
Rot. Bonds4

About 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 135467574) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID135467574
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=C1\C=Nc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C20H15N3O3S/c24-18-16(19(25)23-20(27)22-18)8-13-10-21-17-7-6-14(9-15(13)17)26-11-12-4-2-1-3-5-12/h1-10H,11H2,(H3,22,23,24,25,27)/b13-8+
InChIKeyYFUSGSNLFCAYGA-MDWZMJQESA-N
XLogP3.97
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(E)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135468644
4-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
CID 135880757
1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135921196
3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one
CID 173258653
4-hydroxy-5-[(5-phenylmethoxypyrrolo[2,3-c]pyridin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 136601959
6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136656826
4-[(E)-indol-3-ylidenemethyl]-5-(phenoxymethyl)-1,2-dihydropyrazol-3-one
CID 22059829
5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
CID 22059565
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 1380836
4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137147657
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 135467574) is 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1/C=C1\C=Nc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is YFUSGSNLFCAYGA-MDWZMJQESA-N. The full InChI is InChI=1S/C20H15N3O3S/c24-18-16(19(25)23-20(27)22-18)8-13-10-21-17-7-6-14(9-15(13)17)26-11-12-4-2-1-3-5-12/h1-10H,11H2,(H3,22,23,24,25,27)/b13-8+.
What are the key properties of 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 377.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 135467574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).