[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate

C21H21NO6S — CID 2999361

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H21NO6S/c1-22(14-10-11-29(25,26)13-14)19(23)12-27-21(24)20-15-6-2-4-8-17(15)28-18-9-5-3-7-16(18)20/h2-9,14,20H,10-13H2,1H3
InChIKeyOEVTZSJQEOGMBK-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.11
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 2999361) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID2999361
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H21NO6S/c1-22(14-10-11-29(25,26)13-14)19(23)12-27-21(24)20-15-6-2-4-8-17(15)28-18-9-5-3-7-16(18)20/h2-9,14,20H,10-13H2,1H3
InChIKeyOEVTZSJQEOGMBK-UHFFFAOYSA-N
XLogP2.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-fluorophenyl)-N-(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)propanamide
CID 134521675
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2999107
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4334290
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)acetamide
CID 16420480
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-((4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl)oxy)-N-methylacetamide
CID 17585179
[2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2380052
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(2-methylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 3797536
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 25163217
(alphaS)-N-[(3S,4S)-3,4-Dihydro-4-(methylsulfonyl)-2H-1-benzopyran-3-yl]-4-fluoro-alpha-methylbenzeneacetamide
CID 134521670
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2999185
[2-(dimethylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2097263
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4327560

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 2999361) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate is CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is OEVTZSJQEOGMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-22(14-10-11-29(25,26)13-14)19(23)12-27-21(24)20-15-6-2-4-8-17(15)28-18-9-5-3-7-16(18)20/h2-9,14,20H,10-13H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2999361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).