(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H15N3O3S — CID 154413238

IUPAC(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(/CSC1=C(C(=O)O)N2C(=O)C[C@H]2C1)N(C)C
InChIInChI=1S/C11H15N3O3S/c1-13(2)8(12)5-18-7-3-6-4-9(15)14(6)10(7)11(16)17/h6,12H,3-5H2,1-2H3,(H,16,17)/b12-8-/t6-/m1/s1
InChIKeySCSORVFRQVPSKS-UMZRBQTHSA-N
MW269.33 g/mol
LogP0.56
Rot. Bonds4

About (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154413238) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154413238
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(/CSC1=C(C(=O)O)N2C(=O)C[C@H]2C1)N(C)C
InChIInChI=1S/C11H15N3O3S/c1-13(2)8(12)5-18-7-3-6-4-9(15)14(6)10(7)11(16)17/h6,12H,3-5H2,1-2H3,(H,16,17)/b12-8-/t6-/m1/s1
InChIKeySCSORVFRQVPSKS-UMZRBQTHSA-N
XLogP0.56
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70525417
(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-6-(1-hydroxyethyl)-4-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154478647
(4R,6S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 126757693
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20545050
3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate
CID 141132897
3-amino-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329076
7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56989324
3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67707724
3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56630168
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-iminohexylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 126702796
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154413238) is (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(/CSC1=C(C(=O)O)N2C(=O)C[C@H]2C1)N(C)C.
What is the InChIKey of (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SCSORVFRQVPSKS-UMZRBQTHSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-13(2)8(12)5-18-7-3-6-4-9(15)14(6)10(7)11(16)17/h6,12H,3-5H2,1-2H3,(H,16,17)/b12-8-/t6-/m1/s1.
What are the key properties of (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154413238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).