2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid

C17H13N5O6S2 — CID 4844022

IUPAC2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C17H13N5O6S2/c23-14-13(15(24)19-17(29)18-14)21-20-9-4-3-5-10(8-9)30(27,28)22-12-7-2-1-6-11(12)16(25)26/h1-8,22H,(H,25,26)(H3,18,19,23,24,29)/b21-20+
InChIKeyVBVUFSORZBMGJL-QZQOTICOSA-N
MW447.45 g/mol
LogP3.05
Rot. Bonds6

About 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid

2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 4844022) has the molecular formula C17H13N5O6S2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid
PubChem CID4844022
Molecular FormulaC17H13N5O6S2
Molecular Weight447.45 g/mol
Exact Mass447.03
IUPAC Name2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C17H13N5O6S2/c23-14-13(15(24)19-17(29)18-14)21-20-9-4-3-5-10(8-9)30(27,28)22-12-7-2-1-6-11(12)16(25)26/h1-8,22H,(H,25,26)(H3,18,19,23,24,29)/b21-20+
InChIKeyVBVUFSORZBMGJL-QZQOTICOSA-N
XLogP3.05
TPSA177.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid (CID 4844022) is 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1cccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)c1.
What is the InChIKey of 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is VBVUFSORZBMGJL-QZQOTICOSA-N. The full InChI is InChI=1S/C17H13N5O6S2/c23-14-13(15(24)19-17(29)18-14)21-20-9-4-3-5-10(8-9)30(27,28)22-12-7-2-1-6-11(12)16(25)26/h1-8,22H,(H,25,26)(H3,18,19,23,24,29)/b21-20+.
What are the key properties of 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid?
2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 447.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 4844022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).