(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C11H11NO5S2 — CID 88605994

IUPAC(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESC=C(SC1S[C@@H]2CC(=O)N2C=C1C(=O)O)C(=O)OC
InChIInChI=1S/C11H11NO5S2/c1-5(10(16)17-2)18-11-6(9(14)15)4-12-7(13)3-8(12)19-11/h4,8,11H,1,3H2,2H3,(H,14,15)/t8-,11?/m1/s1
InChIKeyJASGSSFQHOHARC-RZZZFEHKSA-N
MW301.35 g/mol
LogP1.01
Rot. Bonds4

About (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 88605994) has the molecular formula C11H11NO5S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID88605994
Molecular FormulaC11H11NO5S2
Molecular Weight301.35 g/mol
Exact Mass301.01
IUPAC Name(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESC=C(SC1S[C@@H]2CC(=O)N2C=C1C(=O)O)C(=O)OC
InChIInChI=1S/C11H11NO5S2/c1-5(10(16)17-2)18-11-6(9(14)15)4-12-7(13)3-8(12)19-11/h4,8,11H,1,3H2,2H3,(H,14,15)/t8-,11?/m1/s1
InChIKeyJASGSSFQHOHARC-RZZZFEHKSA-N
XLogP1.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 88605994) is (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is C=C(SC1S[C@@H]2CC(=O)N2C=C1C(=O)O)C(=O)OC.
What is the InChIKey of (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is JASGSSFQHOHARC-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H11NO5S2/c1-5(10(16)17-2)18-11-6(9(14)15)4-12-7(13)3-8(12)19-11/h4,8,11H,1,3H2,2H3,(H,14,15)/t8-,11?/m1/s1.
What are the key properties of (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 88605994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).