(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13017845) has the molecular formula C13H15BrN6O5S2 and a molecular weight of 479.34 g/mol. Its IUPAC name is (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	13017845
Molecular Formula	C13H15BrN6O5S2
Molecular Weight	479.34 g/mol
Exact Mass	477.97
IUPAC Name	(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CO[C@@]1(NC(=O)CBr)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChI	InChI=1S/C13H15BrN6O5S2/c1-19-12(16-17-18-19)27-5-6-4-26-11-13(25-2,15-7(21)3-14)10(24)20(11)8(6)9(22)23/h11H,3-5H2,1-2H3,(H,15,21)(H,22,23)/t11-,13+/m1/s1
InChIKey	SJNNZTFTVJIWGF-YPMHNXCESA-N
XLogP	-0.59
TPSA	139.54 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.34
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13017845) is (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CBr)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21.

What is the InChIKey of (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SJNNZTFTVJIWGF-YPMHNXCESA-N. The full InChI is InChI=1S/C13H15BrN6O5S2/c1-19-12(16-17-18-19)27-5-6-4-26-11-13(25-2,15-7(21)3-14)10(24)20(11)8(6)9(22)23/h11H,3-5H2,1-2H3,(H,15,21)(H,22,23)/t11-,13+/m1/s1.

What are the key properties of (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 479.34 g/mol, XLogP of -0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13017845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).