9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate

C23H17N2O5S2- — CID 101432956

IUPAC9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
SMILESO=C(O)c1cc(NC(=S)NCCS)ccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12
InChIInChI=1S/C23H18N2O5S2/c26-13-2-5-16-19(10-13)30-20-11-14(27)3-6-17(20)21(16)15-4-1-12(9-18(15)22(28)29)25-23(32)24-7-8-31/h1-6,9-11,26,31H,7-8H2,(H,28,29)(H2,24,25,32)/p-1
InChIKeyVJBLZAOXOQDIPF-UHFFFAOYSA-M
MW465.53 g/mol
LogP3.55
Rot. Bonds5

About 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate

9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate (PubChem CID 101432956) has the molecular formula C23H17N2O5S2- and a molecular weight of 465.53 g/mol. Its IUPAC name is 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
PubChem CID101432956
Molecular FormulaC23H17N2O5S2-
Molecular Weight465.53 g/mol
Exact Mass465.06
IUPAC Name9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
SMILESO=C(O)c1cc(NC(=S)NCCS)ccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12
InChIInChI=1S/C23H18N2O5S2/c26-13-2-5-16-19(10-13)30-20-11-14(27)3-6-17(20)21(16)15-4-1-12(9-18(15)22(28)29)25-23(32)24-7-8-31/h1-6,9-11,26,31H,7-8H2,(H,28,29)(H2,24,25,32)/p-1
InChIKeyVJBLZAOXOQDIPF-UHFFFAOYSA-M
XLogP3.55
TPSA114.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
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-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 102095945
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
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-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(5-methyl-4-oxohexan-2-yl)carbamothioylamino]benzoic acid
CID 90141874

Frequently Asked Questions

What is the IUPAC name of 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate?
The IUPAC name of 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate (CID 101432956) is 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate is O=C(O)c1cc(NC(=S)NCCS)ccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.
What is the InChIKey of 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate?
The InChIKey is VJBLZAOXOQDIPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18N2O5S2/c26-13-2-5-16-19(10-13)30-20-11-14(27)3-6-17(20)21(16)15-4-1-12(9-18(15)22(28)29)25-23(32)24-7-8-31/h1-6,9-11,26,31H,7-8H2,(H,28,29)(H2,24,25,32)/p-1.
What are the key properties of 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate?
9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate has a molecular weight of 465.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 101432956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).