ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate

C20H21NO4S — CID 10959674

IUPACethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate
SMILES[2H]C(N=C1c2ccccc2S(=O)(=O)c2ccccc21)(C(=O)OCC)C(C)C
InChIInChI=1S/C20H21NO4S/c1-4-25-20(22)18(13(2)3)21-19-14-9-5-7-11-16(14)26(23,24)17-12-8-6-10-15(17)19/h5-13,18H,4H2,1-3H3/i18D
InChIKeyNNJFPRLQGNNHTA-VAAKKRCDSA-N
MW372.46 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate

ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate (PubChem CID 10959674) has the molecular formula C20H21NO4S and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate
PubChem CID10959674
Molecular FormulaC20H21NO4S
Molecular Weight372.46 g/mol
Exact Mass372.13
IUPAC Nameethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate
SMILES[2H]C(N=C1c2ccccc2S(=O)(=O)c2ccccc21)(C(=O)OCC)C(C)C
InChIInChI=1S/C20H21NO4S/c1-4-25-20(22)18(13(2)3)21-19-14-9-5-7-11-16(14)26(23,24)17-12-8-6-10-15(17)19/h5-13,18H,4H2,1-3H3/i18D
InChIKeyNNJFPRLQGNNHTA-VAAKKRCDSA-N
XLogP3.26
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(9H-fluoren-9-yl)-3-methylbutanoate
CID 141437716
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[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
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ethyl (2S)-2-phenylpropanoate
CID 7204861
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
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9-(dibromomethylidene)thioxanthene 10,10-dioxide
CID 147799061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate (CID 10959674) is ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate is [2H]C(N=C1c2ccccc2S(=O)(=O)c2ccccc21)(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate?
The InChIKey is NNJFPRLQGNNHTA-VAAKKRCDSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-4-25-20(22)18(13(2)3)21-19-14-9-5-7-11-16(14)26(23,24)17-12-8-6-10-15(17)19/h5-13,18H,4H2,1-3H3/i18D.
What are the key properties of ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate?
ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate has a molecular weight of 372.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate is sourced from PubChem (CID 10959674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).