benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H31N2O5PS — CID 173434949

IUPACbenzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCOC(=CC(=S)CC1CC(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N=C=O
InChIInChI=1S/C36H31N2O5PS/c1-42-33(37-26-39)24-32(45)22-28-23-34(40)38(28)35(36(41)43-25-27-14-6-2-7-15-27)44(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,24,28H,22-23,25H2,1H3
InChIKeyKCTVLTSRWIGQSC-UHFFFAOYSA-N
MW634.69 g/mol
LogP5.04
Rot. Bonds12

About benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 173434949) has the molecular formula C36H31N2O5PS and a molecular weight of 634.69 g/mol. Its IUPAC name is benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Namebenzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID173434949
Molecular FormulaC36H31N2O5PS
Molecular Weight634.69 g/mol
Exact Mass634.17
IUPAC Namebenzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCOC(=CC(=S)CC1CC(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N=C=O
InChIInChI=1S/C36H31N2O5PS/c1-42-33(37-26-39)24-32(45)22-28-23-34(40)38(28)35(36(41)43-25-27-14-6-2-7-15-27)44(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,24,28H,22-23,25H2,1H3
InChIKeyKCTVLTSRWIGQSC-UHFFFAOYSA-N
XLogP5.04
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 173434949) is benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is COC(=CC(=S)CC1CC(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N=C=O.
What is the InChIKey of benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is KCTVLTSRWIGQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2O5PS/c1-42-33(37-26-39)24-32(45)22-28-23-34(40)38(28)35(36(41)43-25-27-14-6-2-7-15-27)44(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,24,28H,22-23,25H2,1H3.
What are the key properties of benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 634.69 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 173434949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).