methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate

C22H17NO4S — CID 11069208

IUPACmethyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate
SMILESCOC(=O)C(N=C1c2ccccc2S(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C22H17NO4S/c1-27-22(24)20(15-9-3-2-4-10-15)23-21-16-11-5-7-13-18(16)28(25,26)19-14-8-6-12-17(19)21/h2-14,20H,1H3
InChIKeyURMFULUVSSIXLR-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.58
Rot. Bonds3

About methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate

methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate (PubChem CID 11069208) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate
PubChem CID11069208
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Namemethyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate
SMILESCOC(=O)C(N=C1c2ccccc2S(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C22H17NO4S/c1-27-22(24)20(15-9-3-2-4-10-15)23-21-16-11-5-7-13-18(16)28(25,26)19-14-8-6-12-17(19)21/h2-14,20H,1H3
InChIKeyURMFULUVSSIXLR-UHFFFAOYSA-N
XLogP3.58
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.58
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-deuterio-2-[(10,10-dioxothioxanthen-9-ylidene)amino]-3-methylbutanoate
CID 10959674
methyl (2S)-2-(butylideneamino)-2-phenylacetate
CID 15012218
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677
methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 158119010
methyl 2-[3-(2-methoxy-1-nitroso-2-oxoethyl)phenyl]-2-nitrosoacetate
CID 91900402
methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115071915
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
methyl (2S)-2-dimethoxyphosphoryl-2-phenylacetate
CID 129384892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate?
The IUPAC name of methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate (CID 11069208) is methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate is COC(=O)C(N=C1c2ccccc2S(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate?
The InChIKey is URMFULUVSSIXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-27-22(24)20(15-9-3-2-4-10-15)23-21-16-11-5-7-13-18(16)28(25,26)19-14-8-6-12-17(19)21/h2-14,20H,1H3.
What are the key properties of methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate?
methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate has a molecular weight of 391.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10,10-dioxothioxanthen-9-ylidene)amino]-2-phenylacetate is sourced from PubChem (CID 11069208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).