diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate

C33H30NO7PS — CID 134999081

IUPACdiethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOC(=O)C(C(C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30NO7PS/c1-3-40-32(36)29(34-31(35)27-22-14-15-23-28(27)43(34,38)39)30(33(37)41-4-2)42(24-16-8-5-9-17-24,25-18-10-6-11-19-25)26-20-12-7-13-21-26/h5-23,29H,3-4H2,1-2H3
InChIKeyCFWXXRXLKQWIRH-UHFFFAOYSA-N
MW615.64 g/mol
LogP3.49
Rot. Bonds9

About diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate

diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 134999081) has the molecular formula C33H30NO7PS and a molecular weight of 615.64 g/mol. Its IUPAC name is diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID134999081
Molecular FormulaC33H30NO7PS
Molecular Weight615.64 g/mol
Exact Mass615.15
IUPAC Namediethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOC(=O)C(C(C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30NO7PS/c1-3-40-32(36)29(34-31(35)27-22-14-15-23-28(27)43(34,38)39)30(33(37)41-4-2)42(24-16-8-5-9-17-24,25-18-10-6-11-19-25)26-20-12-7-13-21-26/h5-23,29H,3-4H2,1-2H3
InChIKeyCFWXXRXLKQWIRH-UHFFFAOYSA-N
XLogP3.49
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.64
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate
CID 10817237
2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
CID 10663280
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11016585
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 102408278
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate
CID 11782448
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate
CID 24830868
2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 67684629

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 134999081) is diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is CCOC(=O)C(C(C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is CFWXXRXLKQWIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30NO7PS/c1-3-40-32(36)29(34-31(35)27-22-14-15-23-28(27)43(34,38)39)30(33(37)41-4-2)42(24-16-8-5-9-17-24,25-18-10-6-11-19-25)26-20-12-7-13-21-26/h5-23,29H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 615.64 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 134999081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).