(6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88787370) has the molecular formula C19H18N6O7S2 and a molecular weight of 506.52 g/mol. Its IUPAC name is (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	88787370
Molecular Formula	C19H18N6O7S2
Molecular Weight	506.52 g/mol
Exact Mass	506.07
IUPAC Name	(6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)N(Oc1ccccc1)C1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nn[nH]n3)CS[C@@H]12
InChI	InChI=1S/C19H18N6O7S2/c1-9(26)25(32-10-5-3-2-4-6-10)15-16(29)24-14(18(30)31)11(8-33-17(15)24)12(7-13(27)28)34-19-20-22-23-21-19/h2-6,12,15,17H,7-8H2,1H3,(H,27,28)(H,30,31)(H,20,21,22,23)/t12?,15?,17-/m0/s1
InChIKey	HTOYQLOHJVPAPF-QOJXUVEWSA-N
XLogP	0.60
TPSA	178.91 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88787370) is (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)N(Oc1ccccc1)C1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nn[nH]n3)CS[C@@H]12.

What is the InChIKey of (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HTOYQLOHJVPAPF-QOJXUVEWSA-N. The full InChI is InChI=1S/C19H18N6O7S2/c1-9(26)25(32-10-5-3-2-4-6-10)15-16(29)24-14(18(30)31)11(8-33-17(15)24)12(7-13(27)28)34-19-20-22-23-21-19/h2-6,12,15,17H,7-8H2,1H3,(H,27,28)(H,30,31)(H,20,21,22,23)/t12?,15?,17-/m0/s1.

What are the key properties of (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 506.52 g/mol, XLogP of 0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[acetyl(phenoxy)amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88787370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).