(2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

About (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10456211) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID	10456211
Molecular Formula	C22H20N2O5S
Molecular Weight	424.48 g/mol
Exact Mass	424.11
IUPAC Name	(2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C[C@@]1(COC(=O)Cc2ccccc2)S[C@@H]2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)O
InChI	InChI=1S/C22H20N2O5S/c1-22(13-29-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)30-22)12-15-9-5-6-10-23-15/h2-10,12,18,20H,11,13H2,1H3,(H,27,28)/b16-12-/t18-,20+,22-/m0/s1
InChIKey	QDFUTEBDMDBPFE-IKGOSQBUSA-N
XLogP	2.38
TPSA	96.80 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10456211) is (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(COC(=O)Cc2ccccc2)S[C@@H]2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is QDFUTEBDMDBPFE-IKGOSQBUSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-22(13-29-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)30-22)12-15-9-5-6-10-23-15/h2-10,12,18,20H,11,13H2,1H3,(H,27,28)/b16-12-/t18-,20+,22-/m0/s1.

What are the key properties of (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10456211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).