2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid

C33H33N7O11S3 — CID 126554352

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)s1
InChIInChI=1S/C33H33N7O11S3/c34-54(47,48)33-40-39-32(53-33)38-28(44)8-7-27(43)35-9-11-49-13-14-50-12-10-36-31(52)37-18-1-4-21(24(15-18)30(45)46)29-22-5-2-19(41)16-25(22)51-26-17-20(42)3-6-23(26)29/h1-6,15-17,41H,7-14H2,(H,35,43)(H,45,46)(H2,34,47,48)(H2,36,37,52)(H,38,39,44)
InChIKeySPMBSPYKWWZUNJ-UHFFFAOYSA-N
MW799.87 g/mol
LogP2.32
Rot. Bonds17

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid (PubChem CID 126554352) has the molecular formula C33H33N7O11S3 and a molecular weight of 799.87 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
PubChem CID126554352
Molecular FormulaC33H33N7O11S3
Molecular Weight799.87 g/mol
Exact Mass799.14
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)s1
InChIInChI=1S/C33H33N7O11S3/c34-54(47,48)33-40-39-32(53-33)38-28(44)8-7-27(43)35-9-11-49-13-14-50-12-10-36-31(52)37-18-1-4-21(24(15-18)30(45)46)29-22-5-2-19(41)16-25(22)51-26-17-20(42)3-6-23(26)29/h1-6,15-17,41H,7-14H2,(H,35,43)(H,45,46)(H2,34,47,48)(H2,36,37,52)(H,38,39,44)
InChIKeySPMBSPYKWWZUNJ-UHFFFAOYSA-N
XLogP2.32
TPSA274.40 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.87
LogP ≤ 52.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'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-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid (CID 126554352) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid is NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)s1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The InChIKey is SPMBSPYKWWZUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O11S3/c34-54(47,48)33-40-39-32(53-33)38-28(44)8-7-27(43)35-9-11-49-13-14-50-12-10-36-31(52)37-18-1-4-21(24(15-18)30(45)46)29-22-5-2-19(41)16-25(22)51-26-17-20(42)3-6-23(26)29/h1-6,15-17,41H,7-14H2,(H,35,43)(H,45,46)(H2,34,47,48)(H2,36,37,52)(H,38,39,44).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid has a molecular weight of 799.87 g/mol, XLogP of 2.32, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 126554352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).