(6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57266798) has the molecular formula C10H9N5O4S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	57266798
Molecular Formula	C10H9N5O4S2
Molecular Weight	327.35 g/mol
Exact Mass	327.01
IUPAC Name	(6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=CN[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cn[nH]n3)CS[C@@H]12
InChI	InChI=1S/C10H9N5O4S2/c16-3-11-6-8(17)15-7(10(18)19)4(2-20-9(6)15)21-5-1-12-14-13-5/h1,3,6,9H,2H2,(H,11,16)(H,18,19)(H,12,13,14)/t6-,9+/m1/s1
InChIKey	IOTUPYAICPFLBB-MUWHJKNJSA-N
XLogP	-0.78
TPSA	128.28 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.35
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57266798) is (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CN[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cn[nH]n3)CS[C@@H]12.

What is the InChIKey of (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IOTUPYAICPFLBB-MUWHJKNJSA-N. The full InChI is InChI=1S/C10H9N5O4S2/c16-3-11-6-8(17)15-7(10(18)19)4(2-20-9(6)15)21-5-1-12-14-13-5/h1,3,6,9H,2H2,(H,11,16)(H,18,19)(H,12,13,14)/t6-,9+/m1/s1.

What are the key properties of (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 327.35 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57266798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).