2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C17H19ClN2O6S — CID 21314433

IUPAC2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=CC(C)(C)OC(=O)C(C(=C)C)N1C(=O)C(N2C(=O)C=CC2=O)C1S(=O)Cl
InChIInChI=1S/C17H19ClN2O6S/c1-6-17(4,5)26-16(24)12(9(2)3)20-14(23)13(15(20)27(18)25)19-10(21)7-8-11(19)22/h6-8,12-13,15H,1-2H2,3-5H3
InChIKeyGMYLSXAPDWQQJG-UHFFFAOYSA-N
MW414.87 g/mol
LogP0.80
Rot. Bonds7

About 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 21314433) has the molecular formula C17H19ClN2O6S and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID21314433
Molecular FormulaC17H19ClN2O6S
Molecular Weight414.87 g/mol
Exact Mass414.07
IUPAC Name2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=CC(C)(C)OC(=O)C(C(=C)C)N1C(=O)C(N2C(=O)C=CC2=O)C1S(=O)Cl
InChIInChI=1S/C17H19ClN2O6S/c1-6-17(4,5)26-16(24)12(9(2)3)20-14(23)13(15(20)27(18)25)19-10(21)7-8-11(19)22/h6-8,12-13,15H,1-2H2,3-5H3
InChIKeyGMYLSXAPDWQQJG-UHFFFAOYSA-N
XLogP0.80
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 21314433) is 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=CC(C)(C)OC(=O)C(C(=C)C)N1C(=O)C(N2C(=O)C=CC2=O)C1S(=O)Cl.
What is the InChIKey of 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is GMYLSXAPDWQQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6S/c1-6-17(4,5)26-16(24)12(9(2)3)20-14(23)13(15(20)27(18)25)19-10(21)7-8-11(19)22/h6-8,12-13,15H,1-2H2,3-5H3.
What are the key properties of 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 414.87 g/mol, XLogP of 0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 2-[2-chlorosulfinyl-3-(2,5-dioxopyrrol-1-yl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 21314433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).