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

C27H19AsN2O7S — CID 140666457

IUPAC5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(NC(=S)Nc2ccc([As](O)O)cc2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C27H19AsN2O7S/c31-17-6-9-20-23(12-17)37-24-13-18(32)7-10-21(24)25(20)19-8-5-16(11-22(19)26(33)34)30-27(38)29-15-3-1-14(2-4-15)28(35)36/h1-13,31,35-36H,(H,33,34)(H2,29,30,38)
InChIKeyBDLOZQJTRDVBRC-UHFFFAOYSA-N
MW590.45 g/mol
LogP3.46
Rot. Bonds5

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

5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 140666457) has the molecular formula C27H19AsN2O7S and a molecular weight of 590.45 g/mol. Its IUPAC name is 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID140666457
Molecular FormulaC27H19AsN2O7S
Molecular Weight590.45 g/mol
Exact Mass590.01
IUPAC Name5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(NC(=S)Nc2ccc([As](O)O)cc2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C27H19AsN2O7S/c31-17-6-9-20-23(12-17)37-24-13-18(32)7-10-21(24)25(20)19-8-5-16(11-22(19)26(33)34)30-27(38)29-15-3-1-14(2-4-15)28(35)36/h1-13,31,35-36H,(H,33,34)(H2,29,30,38)
InChIKeyBDLOZQJTRDVBRC-UHFFFAOYSA-N
XLogP3.46
TPSA152.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.45
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid
CID 90143795
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(5-methyl-4-oxohexan-2-yl)carbamothioylamino]benzoic acid
CID 90141874
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid
CID 11216333
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175

Frequently Asked Questions

What is the IUPAC name of 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 140666457) is 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1cc(NC(=S)Nc2ccc([As](O)O)cc2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is BDLOZQJTRDVBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19AsN2O7S/c31-17-6-9-20-23(12-17)37-24-13-18(32)7-10-21(24)25(20)19-8-5-16(11-22(19)26(33)34)30-27(38)29-15-3-1-14(2-4-15)28(35)36/h1-13,31,35-36H,(H,33,34)(H2,29,30,38).
What are the key properties of 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 590.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 140666457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).