2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

C11H12ClN3O5S — CID 88784559

IUPAC2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CC#N)C1S(=O)Cl
InChIInChI=1S/C11H12ClN3O5S/c1-5(2)8(11(18)19)15-9(17)7(10(15)21(12)20)14-6(16)3-4-13/h7-8,10H,1,3H2,2H3,(H,14,16)(H,18,19)
InChIKeyLJJQZJFPQMCTSA-UHFFFAOYSA-N
MW333.75 g/mol
LogP-0.52
Rot. Bonds6

About 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 88784559) has the molecular formula C11H12ClN3O5S and a molecular weight of 333.75 g/mol. Its IUPAC name is 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID88784559
Molecular FormulaC11H12ClN3O5S
Molecular Weight333.75 g/mol
Exact Mass333.02
IUPAC Name2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CC#N)C1S(=O)Cl
InChIInChI=1S/C11H12ClN3O5S/c1-5(2)8(11(18)19)15-9(17)7(10(15)21(12)20)14-6(16)3-4-13/h7-8,10H,1,3H2,2H3,(H,14,16)(H,18,19)
InChIKeyLJJQZJFPQMCTSA-UHFFFAOYSA-N
XLogP-0.52
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (CID 88784559) is 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CC#N)C1S(=O)Cl.
What is the InChIKey of 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is LJJQZJFPQMCTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5S/c1-5(2)8(11(18)19)15-9(17)7(10(15)21(12)20)14-6(16)3-4-13/h7-8,10H,1,3H2,2H3,(H,14,16)(H,18,19).
What are the key properties of 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 333.75 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 88784559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).