2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid

C27H19N3O7S2 — CID 11478542

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1cccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIInChI=1S/C27H19N3O7S2/c28-39(35,36)18-3-1-2-14(10-18)29-27(38)30-15-4-7-19(22(11-15)26(33)34)25-20-8-5-16(31)12-23(20)37-24-13-17(32)6-9-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,38)
InChIKeyXNUOPSCVQIFTCQ-UHFFFAOYSA-N
MW561.60 g/mol
LogP4.42
Rot. Bonds5

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid (PubChem CID 11478542) has the molecular formula C27H19N3O7S2 and a molecular weight of 561.60 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid
PubChem CID11478542
Molecular FormulaC27H19N3O7S2
Molecular Weight561.60 g/mol
Exact Mass561.07
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1cccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIInChI=1S/C27H19N3O7S2/c28-39(35,36)18-3-1-2-14(10-18)29-27(38)30-15-4-7-19(22(11-15)26(33)34)25-20-8-5-16(31)12-23(20)37-24-13-17(32)6-9-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,38)
InChIKeyXNUOPSCVQIFTCQ-UHFFFAOYSA-N
XLogP4.42
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid (CID 11478542) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid is NS(=O)(=O)c1cccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid?
The InChIKey is XNUOPSCVQIFTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7S2/c28-39(35,36)18-3-1-2-14(10-18)29-27(38)30-15-4-7-19(22(11-15)26(33)34)25-20-8-5-16(31)12-23(20)37-24-13-17(32)6-9-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,38).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid has a molecular weight of 561.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 11478542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).