[5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate

C11H11N2O6PS2 — CID 6331585

IUPAC[5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=C2/SC(=S)NC2=O)c1O
InChIInChI=1S/C11H11N2O6PS2/c1-5-9(14)7(2-8-10(15)13-11(21)22-8)6(3-12-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H,13,15,21)(H2,16,17,18)/b8-2+
InChIKeyWJDPAGLWZIPYMX-KRXBUXKQSA-N
MW362.33 g/mol
LogP1.19
Rot. Bonds4

About [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate

[5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 6331585) has the molecular formula C11H11N2O6PS2 and a molecular weight of 362.33 g/mol. Its IUPAC name is [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID6331585
Molecular FormulaC11H11N2O6PS2
Molecular Weight362.33 g/mol
Exact Mass361.98
IUPAC Name[5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=C2/SC(=S)NC2=O)c1O
InChIInChI=1S/C11H11N2O6PS2/c1-5-9(14)7(2-8-10(15)13-11(21)22-8)6(3-12-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H,13,15,21)(H2,16,17,18)/b8-2+
InChIKeyWJDPAGLWZIPYMX-KRXBUXKQSA-N
XLogP1.19
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate (CID 6331585) is [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(/C=C2/SC(=S)NC2=O)c1O.
What is the InChIKey of [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is WJDPAGLWZIPYMX-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H11N2O6PS2/c1-5-9(14)7(2-8-10(15)13-11(21)22-8)6(3-12-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H,13,15,21)(H2,16,17,18)/b8-2+.
What are the key properties of [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate?
[5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 362.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 6331585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).