2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid

C29H20N6O9S4 — CID 11445520

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)s1
InChIInChI=1S/C29H20N6O9S4/c30-47(40,41)29-34-33-28(46-29)35-48(42,43)18-6-1-14(2-7-18)31-27(45)32-15-3-8-19(22(11-15)26(38)39)25-20-9-4-16(36)12-23(20)44-24-13-17(37)5-10-21(24)25/h1-13,36H,(H,33,35)(H,38,39)(H2,30,40,41)(H2,31,32,45)
InChIKeyBSPIBNAXTIUUSM-UHFFFAOYSA-N
MW724.78 g/mol
LogP4.08
Rot. Bonds8

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid (PubChem CID 11445520) has the molecular formula C29H20N6O9S4 and a molecular weight of 724.78 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid
PubChem CID11445520
Molecular FormulaC29H20N6O9S4
Molecular Weight724.78 g/mol
Exact Mass724.02
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)s1
InChIInChI=1S/C29H20N6O9S4/c30-47(40,41)29-34-33-28(46-29)35-48(42,43)18-6-1-14(2-7-18)31-27(45)32-15-3-8-19(22(11-15)26(38)39)25-20-9-4-16(36)12-23(20)44-24-13-17(37)5-10-21(24)25/h1-13,36H,(H,33,35)(H,38,39)(H2,30,40,41)(H2,31,32,45)
InChIKeyBSPIBNAXTIUUSM-UHFFFAOYSA-N
XLogP4.08
TPSA243.91 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid (CID 11445520) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid is NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)s1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid?
The InChIKey is BSPIBNAXTIUUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6O9S4/c30-47(40,41)29-34-33-28(46-29)35-48(42,43)18-6-1-14(2-7-18)31-27(45)32-15-3-8-19(22(11-15)26(38)39)25-20-9-4-16(36)12-23(20)44-24-13-17(37)5-10-21(24)25/h1-13,36H,(H,33,35)(H,38,39)(H2,30,40,41)(H2,31,32,45).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid has a molecular weight of 724.78 g/mol, XLogP of 4.08, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 11445520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).