(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

About (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

(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 (PubChem CID 154478647) has the molecular formula C14H21N3O4S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	154478647
Molecular Formula	C14H21N3O4S2
Molecular Weight	359.47 g/mol
Exact Mass	359.10
IUPAC Name	(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
SMILES	[H]/N=C(/CSC1=C(C(=O)O)N2C(=O)C(C(C)O)[C@H]2C1SC)N(C)C
InChI	InChI=1S/C14H21N3O4S2/c1-6(18)8-9-11(22-4)12(23-5-7(15)16(2)3)10(14(20)21)17(9)13(8)19/h6,8-9,11,15,18H,5H2,1-4H3,(H,20,21)/b15-7-/t6?,8?,9-,11?/m0/s1
InChIKey	MQYORFUZRAQLCD-XIQIUAOSSA-N
XLogP	0.51
TPSA	104.93 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C(/CSC1=C(C(=O)O)N2C(=O)C(C(C)O)[C@H]2C1SC)N(C)C.

What is the InChIKey of (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?

The InChIKey is MQYORFUZRAQLCD-XIQIUAOSSA-N. The full InChI is InChI=1S/C14H21N3O4S2/c1-6(18)8-9-11(22-4)12(23-5-7(15)16(2)3)10(14(20)21)17(9)13(8)19/h6,8-9,11,15,18H,5H2,1-4H3,(H,20,21)/b15-7-/t6?,8?,9-,11?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 359.47 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 154478647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).