2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid

C12H14Cl2N2O5S — CID 57289943

IUPAC2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)(SCl)C(Cl)(C(=O)O)N1CC(n2c(O)ccc2O)C1=O
InChIInChI=1S/C12H14Cl2N2O5S/c1-11(2,22-14)12(13,10(20)21)15-5-6(9(15)19)16-7(17)3-4-8(16)18/h3-4,6,17-18H,5H2,1-2H3,(H,20,21)
InChIKeyJBQUCCCIDDJOFS-UHFFFAOYSA-N
MW369.23 g/mol
LogP1.97
Rot. Bonds5

About 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid

2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid (PubChem CID 57289943) has the molecular formula C12H14Cl2N2O5S and a molecular weight of 369.23 g/mol. Its IUPAC name is 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid
PubChem CID57289943
Molecular FormulaC12H14Cl2N2O5S
Molecular Weight369.23 g/mol
Exact Mass368.00
IUPAC Name2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)(SCl)C(Cl)(C(=O)O)N1CC(n2c(O)ccc2O)C1=O
InChIInChI=1S/C12H14Cl2N2O5S/c1-11(2,22-14)12(13,10(20)21)15-5-6(9(15)19)16-7(17)3-4-8(16)18/h3-4,6,17-18H,5H2,1-2H3,(H,20,21)
InChIKeyJBQUCCCIDDJOFS-UHFFFAOYSA-N
XLogP1.97
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,5-Dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
CID 57319380
[3-(2,5-Dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl] acetate
CID 53672248
6-(2,5-Dihydroxypyrrol-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57211318

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid (CID 57289943) is 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid is CC(C)(SCl)C(Cl)(C(=O)O)N1CC(n2c(O)ccc2O)C1=O.
What is the InChIKey of 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid?
The InChIKey is JBQUCCCIDDJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O5S/c1-11(2,22-14)12(13,10(20)21)15-5-6(9(15)19)16-7(17)3-4-8(16)18/h3-4,6,17-18H,5H2,1-2H3,(H,20,21).
What are the key properties of 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid?
2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid has a molecular weight of 369.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-chlorosulfanyl-2-[3-(2,5-dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 57289943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).