2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid

C21H13NO5S — CID 156714542

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC=S)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C21H13NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)17-7-11(22-10-28)1-4-14(17)21(25)26/h1-10,23H,(H,22,28)(H,25,26)
InChIKeyMGQFGDADYGUVQS-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.34
Rot. Bonds4

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid (PubChem CID 156714542) has the molecular formula C21H13NO5S and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
PubChem CID156714542
Molecular FormulaC21H13NO5S
Molecular Weight391.40 g/mol
Exact Mass391.05
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC=S)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C21H13NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)17-7-11(22-10-28)1-4-14(17)21(25)26/h1-10,23H,(H,22,28)(H,25,26)
InChIKeyMGQFGDADYGUVQS-UHFFFAOYSA-N
XLogP4.34
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid
CID 11981649
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid (CID 156714542) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid is O=C(O)c1ccc(NC=S)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid?
The InChIKey is MGQFGDADYGUVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)17-7-11(22-10-28)1-4-14(17)21(25)26/h1-10,23H,(H,22,28)(H,25,26).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid has a molecular weight of 391.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid is sourced from PubChem (CID 156714542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).