(4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22844162) has the molecular formula C17H17Cl2NO4S2 and a molecular weight of 434.37 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	22844162
Molecular Formula	C17H17Cl2NO4S2
Molecular Weight	434.37 g/mol
Exact Mass	433.00
IUPAC Name	(4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCSc3ccc(Cl)c(Cl)c3)[C@H](C)[C@H]12
InChI	InChI=1S/C17H17Cl2NO4S2/c1-7-13-12(8(2)21)16(22)20(13)14(17(23)24)15(7)26-6-25-9-3-4-10(18)11(19)5-9/h3-5,7-8,12-13,21H,6H2,1-2H3,(H,23,24)/t7-,8-,12+,13-/m1/s1
InChIKey	HAVPEMYDRAPQIX-YPLRWFEVSA-N
XLogP	3.93
TPSA	77.84 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22844162) is (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCSc3ccc(Cl)c(Cl)c3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is HAVPEMYDRAPQIX-YPLRWFEVSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S2/c1-7-13-12(8(2)21)16(22)20(13)14(17(23)24)15(7)26-6-25-9-3-4-10(18)11(19)5-9/h3-5,7-8,12-13,21H,6H2,1-2H3,(H,23,24)/t7-,8-,12+,13-/m1/s1.

What are the key properties of (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 434.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22844162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).