6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one

C24H19N7O3S — CID 139495141

IUPAC6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCc2ccc(O)cc2)c(O)c1/C=c1\ccc(=c2ccc(=C3N=NN=N3)cc2)[nH]1
InChIInChI=1S/C24H19N7O3S/c32-18-8-1-14(2-9-18)11-12-31-23(34)19(22(33)26-24(31)35)13-17-7-10-20(25-17)15-3-5-16(6-4-15)21-27-29-30-28-21/h1-10,13,25,32,34H,11-12H2,(H,26,33,35)/b17-13+
InChIKeyNCLNMMDXKCLELA-GHRIWEEISA-N
MW485.53 g/mol
LogP2.90
Rot. Bonds4

About 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one

6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one (PubChem CID 139495141) has the molecular formula C24H19N7O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one
PubChem CID139495141
Molecular FormulaC24H19N7O3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCc2ccc(O)cc2)c(O)c1/C=c1\ccc(=c2ccc(=C3N=NN=N3)cc2)[nH]1
InChIInChI=1S/C24H19N7O3S/c32-18-8-1-14(2-9-18)11-12-31-23(34)19(22(33)26-24(31)35)13-17-7-10-20(25-17)15-3-5-16(6-4-15)21-27-29-30-28-21/h1-10,13,25,32,34H,11-12H2,(H,26,33,35)/b17-13+
InChIKeyNCLNMMDXKCLELA-GHRIWEEISA-N
XLogP2.90
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one (CID 139495141) is 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one is O=c1[nH]c(=S)n(CCc2ccc(O)cc2)c(O)c1/C=c1\ccc(=c2ccc(=C3N=NN=N3)cc2)[nH]1.
What is the InChIKey of 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one?
The InChIKey is NCLNMMDXKCLELA-GHRIWEEISA-N. The full InChI is InChI=1S/C24H19N7O3S/c32-18-8-1-14(2-9-18)11-12-31-23(34)19(22(33)26-24(31)35)13-17-7-10-20(25-17)15-3-5-16(6-4-15)21-27-29-30-28-21/h1-10,13,25,32,34H,11-12H2,(H,26,33,35)/b17-13+.
What are the key properties of 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one?
6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one has a molecular weight of 485.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one is sourced from PubChem (CID 139495141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).