prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate

C16H16N2O4S2 — CID 88797722

IUPACprop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate
SMILESC=C(C)OC(=O)CN1C(=O)C2N=C(COc3ccccc3)SSC21
InChIInChI=1S/C16H16N2O4S2/c1-10(2)22-13(19)8-18-15(20)14-16(18)24-23-12(17-14)9-21-11-6-4-3-5-7-11/h3-7,14,16H,1,8-9H2,2H3
InChIKeyVXRAOZRWOIFACE-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.47
Rot. Bonds6

About prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate

prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate (PubChem CID 88797722) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate
PubChem CID88797722
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Nameprop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate
SMILESC=C(C)OC(=O)CN1C(=O)C2N=C(COc3ccccc3)SSC21
InChIInChI=1S/C16H16N2O4S2/c1-10(2)22-13(19)8-18-15(20)14-16(18)24-23-12(17-14)9-21-11-6-4-3-5-7-11/h3-7,14,16H,1,8-9H2,2H3
InChIKeyVXRAOZRWOIFACE-UHFFFAOYSA-N
XLogP2.47
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate?
The IUPAC name of prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate (CID 88797722) is prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate.
What is the SMILES notation for prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate?
The canonical SMILES for prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate is C=C(C)OC(=O)CN1C(=O)C2N=C(COc3ccccc3)SSC21.
What is the InChIKey of prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate?
The InChIKey is VXRAOZRWOIFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-10(2)22-13(19)8-18-15(20)14-16(18)24-23-12(17-14)9-21-11-6-4-3-5-7-11/h3-7,14,16H,1,8-9H2,2H3.
What are the key properties of prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate?
prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate has a molecular weight of 364.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-[7-oxo-4-(phenoxymethyl)-2,3-dithia-5,8-diazabicyclo[4.2.0]oct-4-en-8-yl]acetate is sourced from PubChem (CID 88797722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).