2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid

C25H22N2O6S — CID 59993934

IUPAC2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid
SMILESO=CCCCNC(=S)Nc1ccc(C2=C3C=CC(=O)CC3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C25H22N2O6S/c28-10-2-1-9-26-25(34)27-14-3-6-17(20(11-14)24(31)32)23-18-7-4-15(29)12-21(18)33-22-13-16(30)5-8-19(22)23/h3-8,10-12,22,29H,1-2,9,13H2,(H,31,32)(H2,26,27,34)
InChIKeyUTJYLMQFJCWHLT-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.45
Rot. Bonds7

About 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid

2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid (PubChem CID 59993934) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid
PubChem CID59993934
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid
SMILESO=CCCCNC(=S)Nc1ccc(C2=C3C=CC(=O)CC3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C25H22N2O6S/c28-10-2-1-9-26-25(34)27-14-3-6-17(20(11-14)24(31)32)23-18-7-4-15(29)12-21(18)33-22-13-16(30)5-8-19(22)23/h3-8,10-12,22,29H,1-2,9,13H2,(H,31,32)(H2,26,27,34)
InChIKeyUTJYLMQFJCWHLT-UHFFFAOYSA-N
XLogP3.45
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
5-{3-[2-(4-Sulfamoyl-phenyl)-ethyl]-ureido}-Fluorescein
CID 44577440
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
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
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoyloxyphenyl)carbamothioylamino]benzoic acid
CID 53371608
Fluoresceinylthioureido
CID 49866988
fl-SAHA
CID 122197913
H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S)-NH-fluorescein
CID 11593284

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid (CID 59993934) is 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid is O=CCCCNC(=S)Nc1ccc(C2=C3C=CC(=O)CC3Oc3cc(O)ccc32)c(C(=O)O)c1.
What is the InChIKey of 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid?
The InChIKey is UTJYLMQFJCWHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c28-10-2-1-9-26-25(34)27-14-3-6-17(20(11-14)24(31)32)23-18-7-4-15(29)12-21(18)33-22-13-16(30)5-8-19(22)23/h3-8,10-12,22,29H,1-2,9,13H2,(H,31,32)(H2,26,27,34).
What are the key properties of 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid?
2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid has a molecular weight of 478.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 59993934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).