2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid

C9H11ClN2O5S — CID 12780265

IUPAC2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC=O)C1S(=O)Cl
InChIInChI=1S/C9H11ClN2O5S/c1-4(2)6(9(15)16)12-7(14)5(11-3-13)8(12)18(10)17/h3,5-6,8H,1H2,2H3,(H,11,13)(H,15,16)
InChIKeyURGJHHKPVFJNJA-UHFFFAOYSA-N
MW294.72 g/mol
LogP-0.80
Rot. Bonds6

About 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid

2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid (PubChem CID 12780265) has the molecular formula C9H11ClN2O5S and a molecular weight of 294.72 g/mol. Its IUPAC name is 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
PubChem CID12780265
Molecular FormulaC9H11ClN2O5S
Molecular Weight294.72 g/mol
Exact Mass294.01
IUPAC Name2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC=O)C1S(=O)Cl
InChIInChI=1S/C9H11ClN2O5S/c1-4(2)6(9(15)16)12-7(14)5(11-3-13)8(12)18(10)17/h3,5-6,8H,1H2,2H3,(H,11,13)(H,15,16)
InChIKeyURGJHHKPVFJNJA-UHFFFAOYSA-N
XLogP-0.80
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The IUPAC name of 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid (CID 12780265) is 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The canonical SMILES for 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(NC=O)C1S(=O)Cl.
What is the InChIKey of 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The InChIKey is URGJHHKPVFJNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O5S/c1-4(2)6(9(15)16)12-7(14)5(11-3-13)8(12)18(10)17/h3,5-6,8H,1H2,2H3,(H,11,13)(H,15,16).
What are the key properties of 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid has a molecular weight of 294.72 g/mol, XLogP of -0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid is sourced from PubChem (CID 12780265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).