5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

C24H23N7O3S — CID 153343168

IUPAC5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILES[H]/N=N/C(NN)=c1ccc(=c2cc/c(=C\c3c(O)n(CCc4ccc(O)cc4)c(=S)[nH]c3=O)[nH]2)cc1
InChIInChI=1S/C24H23N7O3S/c25-29-21(30-26)16-5-3-15(4-6-16)20-10-7-17(27-20)13-19-22(33)28-24(35)31(23(19)34)12-11-14-1-8-18(32)9-2-14/h1-10,13,25,27,30,32,34H,11-12,26H2,(H,28,33,35)/b17-13+,20-15-,21-16+,29-25+
InChIKeyBWPZCMWZFSPNBJ-SRWJDUFBSA-N
MW489.56 g/mol
LogP1.56
Rot. Bonds6

About 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 153343168) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID153343168
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILES[H]/N=N/C(NN)=c1ccc(=c2cc/c(=C\c3c(O)n(CCc4ccc(O)cc4)c(=S)[nH]c3=O)[nH]2)cc1
InChIInChI=1S/C24H23N7O3S/c25-29-21(30-26)16-5-3-15(4-6-16)20-10-7-17(27-20)13-19-22(33)28-24(35)31(23(19)34)12-11-14-1-8-18(32)9-2-14/h1-10,13,25,27,30,32,34H,11-12,26H2,(H,28,33,35)/b17-13+,20-15-,21-16+,29-25+
InChIKeyBWPZCMWZFSPNBJ-SRWJDUFBSA-N
XLogP1.56
TPSA168.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 51.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (CID 153343168) is 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is [H]/N=N/C(NN)=c1ccc(=c2cc/c(=C\c3c(O)n(CCc4ccc(O)cc4)c(=S)[nH]c3=O)[nH]2)cc1.
What is the InChIKey of 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BWPZCMWZFSPNBJ-SRWJDUFBSA-N. The full InChI is InChI=1S/C24H23N7O3S/c25-29-21(30-26)16-5-3-15(4-6-16)20-10-7-17(27-20)13-19-22(33)28-24(35)31(23(19)34)12-11-14-1-8-18(32)9-2-14/h1-10,13,25,27,30,32,34H,11-12,26H2,(H,28,33,35)/b17-13+,20-15-,21-16+,29-25+.
What are the key properties of 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 489.56 g/mol, XLogP of 1.56, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 153343168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).