2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid

C27H19N3O8S2 — CID 53371608

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H19N3O8S2/c28-40(35,36)38-18-6-1-14(2-7-18)29-27(39)30-15-3-8-19(22(11-15)26(33)34)25-20-9-4-16(31)12-23(20)37-24-13-17(32)5-10-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,39)
InChIKeyWMEKKDCKNSFPTC-UHFFFAOYSA-N
MW577.60 g/mol
LogP4.36
Rot. Bonds6

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid (PubChem CID 53371608) has the molecular formula C27H19N3O8S2 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid
PubChem CID53371608
Molecular FormulaC27H19N3O8S2
Molecular Weight577.60 g/mol
Exact Mass577.06
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H19N3O8S2/c28-40(35,36)38-18-6-1-14(2-7-18)29-27(39)30-15-3-8-19(22(11-15)26(33)34)25-20-9-4-16(31)12-23(20)37-24-13-17(32)5-10-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,39)
InChIKeyWMEKKDCKNSFPTC-UHFFFAOYSA-N
XLogP4.36
TPSA181.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

5-{[({2-[4-(Aminosulfonyl)phenyl]ethyl}amino)carbonothioyl]amino}-2-(6-Hydroxy-3-Oxo-3h-Xanthen-9-Yl)benzoic Acid
CID 11353795
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylselanyl]phenyl]carbamothioylamino]benzoic acid
CID 145951886
5-[3-(2-Chloro-4-sulfamoyl-phenyl)-thioureido]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid
CID 11215523
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-{3-[4-(4-sulfamoyl-benzylsulfamoyl)-phenyl]-thioureido}-benzoic acid
CID 11216333
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[3-(4-sulfamoyl-phenyl)-thioureido]-benzoic acid
CID 11318985
5-[3-(2-Fluoro-4-sulfamoyl-phenyl)-thioureido]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid
CID 11399060
5-[3-(2-Bromo-4-sulfamoyl-phenyl)-thioureido]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid
CID 11399506
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-{3-[4-(5-sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-phenyl]-thioureido}-benzoic acid
CID 11445520
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[3-(4-sulfamoyl-benzyl)-thioureido]-benzoic acid
CID 11467281
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[3-(3-sulfamoyl-phenyl)-thioureido]-benzoic acid
CID 11478542
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[3-(2-iodo-4-sulfamoyl-phenyl)-thioureido]-benzoic acid
CID 11490915
5-{3-[2-(4-Sulfamoyl-phenyl)-ethyl]-ureido}-Fluorescein
CID 44577440

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid (CID 53371608) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid is NS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid?
The InChIKey is WMEKKDCKNSFPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O8S2/c28-40(35,36)38-18-6-1-14(2-7-18)29-27(39)30-15-3-8-19(22(11-15)26(33)34)25-20-9-4-16(31)12-23(20)37-24-13-17(32)5-10-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,39).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid has a molecular weight of 577.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 53371608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).