benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate

C20H17ClN2O4S — CID 14230811

IUPACbenzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate
SMILESO=C(OCc1ccccc1)C(Cl)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C20H17ClN2O4S/c21-17(20(25)27-11-13-7-3-1-4-8-13)23-18(24)16-19(23)28-15(22-16)12-26-14-9-5-2-6-10-14/h1-10,16-17,19H,11-12H2
InChIKeyDYCWSCVACIFTCV-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.06
Rot. Bonds7

About benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate

benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate (PubChem CID 14230811) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate
PubChem CID14230811
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Namebenzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate
SMILESO=C(OCc1ccccc1)C(Cl)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C20H17ClN2O4S/c21-17(20(25)27-11-13-7-3-1-4-8-13)23-18(24)16-19(23)28-15(22-16)12-26-14-9-5-2-6-10-14/h1-10,16-17,19H,11-12H2
InChIKeyDYCWSCVACIFTCV-UHFFFAOYSA-N
XLogP3.06
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.06
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate?
The IUPAC name of benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate (CID 14230811) is benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate.
What is the SMILES notation for benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate?
The canonical SMILES for benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate is O=C(OCc1ccccc1)C(Cl)N1C(=O)C2N=C(COc3ccccc3)SC21.
What is the InChIKey of benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate?
The InChIKey is DYCWSCVACIFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c21-17(20(25)27-11-13-7-3-1-4-8-13)23-18(24)16-19(23)28-15(22-16)12-26-14-9-5-2-6-10-14/h1-10,16-17,19H,11-12H2.
What are the key properties of benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate?
benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate has a molecular weight of 416.89 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]acetate is sourced from PubChem (CID 14230811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).