(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C16H16N2O5S — CID 56607412

IUPAC(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1C[S@](=O)[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12-13,15H,1,7-8H2,(H,17,19)(H,21,22)/t12-,13-,15-,24+/m1/s1
InChIKeyJIGZRWHUGNBUOY-ZFJIDCOJSA-N
MW348.38 g/mol
LogP-0.35
Rot. Bonds4

About (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 56607412) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID56607412
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1C[S@](=O)[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12-13,15H,1,7-8H2,(H,17,19)(H,21,22)/t12-,13-,15-,24+/m1/s1
InChIKeyJIGZRWHUGNBUOY-ZFJIDCOJSA-N
XLogP-0.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 56607412) is (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is C=C1C[S@](=O)[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is JIGZRWHUGNBUOY-ZFJIDCOJSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12-13,15H,1,7-8H2,(H,17,19)(H,21,22)/t12-,13-,15-,24+/m1/s1.
What are the key properties of (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 56607412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).