1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

C20H13FN4O4S — CID 135504602

IUPAC1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1=Nc2ccc([N+](=O)[O-])cc2/C1=C\c1c(O)n(-c2ccccc2F)c(=S)[nH]c1=O
InChIInChI=1S/C20H13FN4O4S/c1-10-12(13-8-11(25(28)29)6-7-16(13)22-10)9-14-18(26)23-20(30)24(19(14)27)17-5-3-2-4-15(17)21/h2-9,27H,1H3,(H,23,26,30)/b12-9-
InChIKeyYHBGMSWIOCCSKK-XFXZXTDPSA-N
MW424.41 g/mol
LogP4.29
Rot. Bonds3

About 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135504602) has the molecular formula C20H13FN4O4S and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135504602
Molecular FormulaC20H13FN4O4S
Molecular Weight424.41 g/mol
Exact Mass424.06
IUPAC Name1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1=Nc2ccc([N+](=O)[O-])cc2/C1=C\c1c(O)n(-c2ccccc2F)c(=S)[nH]c1=O
InChIInChI=1S/C20H13FN4O4S/c1-10-12(13-8-11(25(28)29)6-7-16(13)22-10)9-14-18(26)23-20(30)24(19(14)27)17-5-3-2-4-15(17)21/h2-9,27H,1H3,(H,23,26,30)/b12-9-
InChIKeyYHBGMSWIOCCSKK-XFXZXTDPSA-N
XLogP4.29
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-(5-bromo-2-methylindol-3-ylidene)methyl]-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 135490176
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 135420645
5-[(2,5-dimethylphenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3868495
6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136623102
5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135504610
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1142765
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135467576
1-(2-fluoro-4-nitrophenyl)-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 115947678
6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135440705
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
5-[(2-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844564

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 135504602) is 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is CC1=Nc2ccc([N+](=O)[O-])cc2/C1=C\c1c(O)n(-c2ccccc2F)c(=S)[nH]c1=O.
What is the InChIKey of 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YHBGMSWIOCCSKK-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H13FN4O4S/c1-10-12(13-8-11(25(28)29)6-7-16(13)22-10)9-14-18(26)23-20(30)24(19(14)27)17-5-3-2-4-15(17)21/h2-9,27H,1H3,(H,23,26,30)/b12-9-.
What are the key properties of 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 424.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135504602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).