methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate

C17H13NO6S — CID 2336012

IUPACmethyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H13NO6S/c1-24-15(19)9-18-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)16(12)20/h2-8H,9H2,1H3,(H,18,21)
InChIKeyFZSVAKATPMCXJF-UHFFFAOYSA-N
MW359.36 g/mol
LogP0.97
Rot. Bonds3

About methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate

methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate (PubChem CID 2336012) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate
PubChem CID2336012
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Namemethyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H13NO6S/c1-24-15(19)9-18-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)16(12)20/h2-8H,9H2,1H3,(H,18,21)
InChIKeyFZSVAKATPMCXJF-UHFFFAOYSA-N
XLogP0.97
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 24677546
7-Isopropyl-9,10,10-trioxo-9,10-dihydro-10lambda*6*-thioxanthene-3-carboxylic acid methylamide
CID 10736152
9-Oxo-9H-thioxanthene-3-carboxylic acid methylamide
CID 10849579
N-Methyl-9-oxothioxanthene-3-carboxamide 10,10-dioxide
CID 11722381
3-(4-Methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
9,10,10-trioxo-N-propan-2-ylthioxanthene-3-carboxamide
CID 2335414
N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2374909
3-(4-Acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2419771
N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2443473
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2551511
N-ethyl-9,10,10-trioxo-9H-10lambda6-thioxanthene-3-carboxamide
CID 2573157
3-(2,6-Dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 4606799

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate (CID 2336012) is methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate is COC(=O)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate?
The InChIKey is FZSVAKATPMCXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-24-15(19)9-18-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)16(12)20/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate?
methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate has a molecular weight of 359.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate is sourced from PubChem (CID 2336012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).