3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride

C16H15ClN2O4S — CID 88848007

IUPAC3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride
SMILESC=C(C)C(C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1S(=O)Cl
InChIInChI=1S/C16H15ClN2O4S/c1-8(2)9(3)18-15(22)12(16(18)24(17)23)19-13(20)10-6-4-5-7-11(10)14(19)21/h4-7,9,12,16H,1H2,2-3H3
InChIKeyHWBPQRHAQQXAFK-UHFFFAOYSA-N
MW366.83 g/mol
LogP1.69
Rot. Bonds4

About 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride

3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride (PubChem CID 88848007) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride
PubChem CID88848007
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride
SMILESC=C(C)C(C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1S(=O)Cl
InChIInChI=1S/C16H15ClN2O4S/c1-8(2)9(3)18-15(22)12(16(18)24(17)23)19-13(20)10-6-4-5-7-11(10)14(19)21/h4-7,9,12,16H,1H2,2-3H3
InChIKeyHWBPQRHAQQXAFK-UHFFFAOYSA-N
XLogP1.69
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 134927906
benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 15406088
trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
CID 21314527
CID 66974961
CID 66974961
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
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
2-hydroxyisoindole-1,3-dione
CID 66775726
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione
CID 18704328
methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate
CID 88787331
azane;2-hydroxyisoindole-1,3-dione
CID 67653341
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride (CID 88848007) is 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride is C=C(C)C(C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1S(=O)Cl.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride?
The InChIKey is HWBPQRHAQQXAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-8(2)9(3)18-15(22)12(16(18)24(17)23)19-13(20)10-6-4-5-7-11(10)14(19)21/h4-7,9,12,16H,1H2,2-3H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride?
3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride has a molecular weight of 366.83 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride is sourced from PubChem (CID 88848007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).