[(9-oxothioxanthen-2-yl)amino] acetate

C15H11NO3S — CID 175296260

IUPAC[(9-oxothioxanthen-2-yl)amino] acetate
SMILESCC(=O)ONc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C15H11NO3S/c1-9(17)19-16-10-6-7-14-12(8-10)15(18)11-4-2-3-5-13(11)20-14/h2-8,16H,1H3
InChIKeyDDDFLGTVNGHSRE-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.30
Rot. Bonds2

About [(9-oxothioxanthen-2-yl)amino] acetate

[(9-oxothioxanthen-2-yl)amino] acetate (PubChem CID 175296260) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is [(9-oxothioxanthen-2-yl)amino] acetate.

Molecular Properties

Compound Name[(9-oxothioxanthen-2-yl)amino] acetate
PubChem CID175296260
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name[(9-oxothioxanthen-2-yl)amino] acetate
SMILESCC(=O)ONc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C15H11NO3S/c1-9(17)19-16-10-6-7-14-12(8-10)15(18)11-4-2-3-5-13(11)20-14/h2-8,16H,1H3
InChIKeyDDDFLGTVNGHSRE-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(9-oxothioxanthen-3-yl)acetamide
CID 139971728
(9-oxothioxanthen-3-yl) acetate
CID 147267913
2-tert-butylthioxanthen-9-one
CID 15593710
N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885
2,2-dimethyl-N-[2-oxo-2-[(9-oxothioxanthen-2-yl)amino]ethyl]propanamide
CID 164708363
2-ethoxythioxanthen-9-one
CID 14150410
N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide
CID 5300075
2-methylprop-2-enoic acid;thioxanthen-9-one
CID 174860771
2-(N-hydroxy-C-methylcarbonimidoyl)thioxanthen-9-one
CID 170993623
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-chlorothioxanthen-9-one;methyl 2-oxo-2-phenylacetate
CID 174970680
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572

Frequently Asked Questions

What is the IUPAC name of [(9-oxothioxanthen-2-yl)amino] acetate?
The IUPAC name of [(9-oxothioxanthen-2-yl)amino] acetate (CID 175296260) is [(9-oxothioxanthen-2-yl)amino] acetate.
What is the SMILES notation for [(9-oxothioxanthen-2-yl)amino] acetate?
The canonical SMILES for [(9-oxothioxanthen-2-yl)amino] acetate is CC(=O)ONc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of [(9-oxothioxanthen-2-yl)amino] acetate?
The InChIKey is DDDFLGTVNGHSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-9(17)19-16-10-6-7-14-12(8-10)15(18)11-4-2-3-5-13(11)20-14/h2-8,16H,1H3.
What are the key properties of [(9-oxothioxanthen-2-yl)amino] acetate?
[(9-oxothioxanthen-2-yl)amino] acetate has a molecular weight of 285.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9-oxothioxanthen-2-yl)amino] acetate is sourced from PubChem (CID 175296260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).