(6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54176632) has the molecular formula C13H13F2N5O4S4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54176632
Molecular Formula	C13H13F2N5O4S4
Molecular Weight	469.54 g/mol
Exact Mass	468.98
IUPAC Name	(6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CSC(F)(F)C(=O)NC1C(=O)N2C(C(=O)O)=C(SCSc3cn[nH]n3)CS[C@@H]12
InChI	InChI=1S/C13H13F2N5O4S4/c1-25-13(14,15)12(24)17-7-9(21)20-8(11(22)23)5(3-26-10(7)20)27-4-28-6-2-16-19-18-6/h2,7,10H,3-4H2,1H3,(H,17,24)(H,22,23)(H,16,18,19)/t7?,10-/m0/s1
InChIKey	OYVQTIMZMZBEBT-MHPPCMCBSA-N
XLogP	1.24
TPSA	128.28 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54176632) is (6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSC(F)(F)C(=O)NC1C(=O)N2C(C(=O)O)=C(SCSc3cn[nH]n3)CS[C@@H]12.

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

The InChIKey is OYVQTIMZMZBEBT-MHPPCMCBSA-N. The full InChI is InChI=1S/C13H13F2N5O4S4/c1-25-13(14,15)12(24)17-7-9(21)20-8(11(22)23)5(3-26-10(7)20)27-4-28-6-2-16-19-18-6/h2,7,10H,3-4H2,1H3,(H,17,24)(H,22,23)(H,16,18,19)/t7?,10-/m0/s1.

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

(6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2,2-difluoro-2-methylsulfanylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54176632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).