2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid

C23H16O5S — CID 58446078

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
SMILESCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C23H16O5S/c1-12(29)8-13-2-5-16(19(9-13)23(26)27)22-17-6-3-14(24)10-20(17)28-21-11-15(25)4-7-18(21)22/h2-7,9-11,24H,8H2,1H3,(H,26,27)
InChIKeyWXRTZQIKJFRBQN-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.90
Rot. Bonds4

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid (PubChem CID 58446078) has the molecular formula C23H16O5S and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
PubChem CID58446078
Molecular FormulaC23H16O5S
Molecular Weight404.44 g/mol
Exact Mass404.07
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
SMILESCC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C23H16O5S/c1-12(29)8-13-2-5-16(19(9-13)23(26)27)22-17-6-3-14(24)10-20(17)28-21-11-15(25)4-7-18(21)22/h2-7,9-11,24H,8H2,1H3,(H,26,27)
InChIKeyWXRTZQIKJFRBQN-UHFFFAOYSA-N
XLogP4.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', '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

3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
5-[5-[3-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161382906
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-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 145051648
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
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
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(5-methyl-4-oxohexan-2-yl)carbamothioylamino]benzoic acid
CID 90141874
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid (CID 58446078) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid is CC(=S)Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid?
The InChIKey is WXRTZQIKJFRBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O5S/c1-12(29)8-13-2-5-16(19(9-13)23(26)27)22-17-6-3-14(24)10-20(17)28-21-11-15(25)4-7-18(21)22/h2-7,9-11,24H,8H2,1H3,(H,26,27).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid has a molecular weight of 404.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid is sourced from PubChem (CID 58446078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).