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

C20H19NO6S — CID 2999107

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESO=C(COC(=O)C1c2ccccc2Oc2ccccc21)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H19NO6S/c22-18(21-13-9-10-28(24,25)12-13)11-26-20(23)19-14-5-1-3-7-16(14)27-17-8-4-2-6-15(17)19/h1-8,13,19H,9-12H2,(H,21,22)
InChIKeyVLYNFGWMZWMAFU-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.77
Rot. Bonds4

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 2999107) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID2999107
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESO=C(COC(=O)C1c2ccccc2Oc2ccccc21)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H19NO6S/c22-18(21-13-9-10-28(24,25)12-13)11-26-20(23)19-14-5-1-3-7-16(14)27-17-8-4-2-6-15(17)19/h1-8,13,19H,9-12H2,(H,21,22)
InChIKeyVLYNFGWMZWMAFU-UHFFFAOYSA-N
XLogP1.77
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
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] 2-phenoxybenzoate
CID 2998171
9H-xanthene-9-carboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester
CID 2999361
N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 3576888
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4334290
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(2-phenylphenoxy)acetamide
CID 4885216
[2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2380052
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[2-(2-phenylphenoxy)acetyl]amino]acetamide
CID 2997518
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2-(naphthalen-1-yloxy)acetamide
CID 4614276
(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)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 4562657
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 24687720

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 2999107) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is O=C(COC(=O)C1c2ccccc2Oc2ccccc21)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is VLYNFGWMZWMAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c22-18(21-13-9-10-28(24,25)12-13)11-26-20(23)19-14-5-1-3-7-16(14)27-17-8-4-2-6-15(17)19/h1-8,13,19H,9-12H2,(H,21,22).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2999107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).