ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate

C16H13NO5S — CID 66507132

IUPACethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H13NO5S/c1-2-22-16(19)15(18)17-11-7-3-5-9-13(11)23(20,21)14-10-6-4-8-12(14)17/h3-10H,2H2,1H3
InChIKeyLAEVSLRLFZDTTR-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.06
Rot. Bonds1

About ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate

ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate (PubChem CID 66507132) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate
PubChem CID66507132
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Nameethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H13NO5S/c1-2-22-16(19)15(18)17-11-7-3-5-9-13(11)23(20,21)14-10-6-4-8-12(14)17/h3-10H,2H2,1H3
InChIKeyLAEVSLRLFZDTTR-UHFFFAOYSA-N
XLogP2.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate
CID 161022747
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
cyclopropyl-(5,5-dioxophenothiazin-10-yl)methanone
CID 66507618
ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate
CID 3083448
(5,5-dioxophenothiazin-10-yl)-(4-fluorophenyl)methanone
CID 66507232
ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate
CID 53125295
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate
CID 58736945
ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098090
ethyl 2-(4-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072696
CID 11130541
CID 11130541
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
CID 40961208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate (CID 66507132) is ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate is CCOC(=O)C(=O)N1c2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate?
The InChIKey is LAEVSLRLFZDTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-2-22-16(19)15(18)17-11-7-3-5-9-13(11)23(20,21)14-10-6-4-8-12(14)17/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate?
ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate has a molecular weight of 331.35 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate is sourced from PubChem (CID 66507132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).