6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C28H20N4O5S — CID 136623102

IUPAC6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1C1=NC(=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)C=C1
InChIInChI=1S/C28H20N4O5S/c1-17-15-20(32(35)36)10-13-23(17)25-14-7-18(29-25)16-24-26(33)30-28(38)31(27(24)34)19-8-11-22(12-9-19)37-21-5-3-2-4-6-21/h2-16,34H,1H3,(H,30,33,38)
InChIKeyWZWWJNXHOYOERW-UHFFFAOYSA-N
MW524.56 g/mol
LogP6.01
Rot. Bonds6

About 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 136623102) has the molecular formula C28H20N4O5S and a molecular weight of 524.56 g/mol. Its IUPAC name is 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID136623102
Molecular FormulaC28H20N4O5S
Molecular Weight524.56 g/mol
Exact Mass524.12
IUPAC Name6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1C1=NC(=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)C=C1
InChIInChI=1S/C28H20N4O5S/c1-17-15-20(32(35)36)10-13-23(17)25-14-7-18(29-25)16-24-26(33)30-28(38)31(27(24)34)19-8-11-22(12-9-19)37-21-5-3-2-4-6-21/h2-16,34H,1H3,(H,30,33,38)
InChIKeyWZWWJNXHOYOERW-UHFFFAOYSA-N
XLogP6.01
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136655184
6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135504602
6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 760742
6-hydroxy-5-(indol-2-ylidenemethyl)-1-(4-nitrophenyl)pyrimidine-2,4-dione
CID 137065643
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 2034701
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91189841
6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91468087
6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135440705
benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
CID 90886825
4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
CID 135435736
1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1390650

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 136623102) is 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1cc([N+](=O)[O-])ccc1C1=NC(=Cc2c(O)n(-c3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)C=C1.
What is the InChIKey of 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WZWWJNXHOYOERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O5S/c1-17-15-20(32(35)36)10-13-23(17)25-14-7-18(29-25)16-24-26(33)30-28(38)31(27(24)34)19-8-11-22(12-9-19)37-21-5-3-2-4-6-21/h2-16,34H,1H3,(H,30,33,38).
What are the key properties of 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 524.56 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136623102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).