(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H11IN2O3S2 — CID 67657315

IUPAC(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3I)CS[C@H]12
InChIInChI=1S/C13H11IN2O3S2/c14-6-3-1-2-4-7(6)21-8-5-20-12-9(15)11(17)16(12)10(8)13(18)19/h1-4,9,12H,5,15H2,(H,18,19)/t9-,12-/m1/s1
InChIKeyMELZNHCCTZFCNY-BXKDBHETSA-N
MW434.28 g/mol
LogP1.92
Rot. Bonds3

About (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67657315) has the molecular formula C13H11IN2O3S2 and a molecular weight of 434.28 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67657315
Molecular FormulaC13H11IN2O3S2
Molecular Weight434.28 g/mol
Exact Mass433.93
IUPAC Name(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3I)CS[C@H]12
InChIInChI=1S/C13H11IN2O3S2/c14-6-3-1-2-4-7(6)21-8-5-20-12-9(15)11(17)16(12)10(8)13(18)19/h1-4,9,12H,5,15H2,(H,18,19)/t9-,12-/m1/s1
InChIKeyMELZNHCCTZFCNY-BXKDBHETSA-N
XLogP1.92
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67657315) is (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3I)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MELZNHCCTZFCNY-BXKDBHETSA-N. The full InChI is InChI=1S/C13H11IN2O3S2/c14-6-3-1-2-4-7(6)21-8-5-20-12-9(15)11(17)16(12)10(8)13(18)19/h1-4,9,12H,5,15H2,(H,18,19)/t9-,12-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 434.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-(2-iodophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67657315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).