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

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

(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10027669) has the molecular formula C13H13F2N5O4S4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]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	(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	10027669
Molecular Formula	C13H13F2N5O4S4
Molecular Weight	469.54 g/mol
Exact Mass	468.98
IUPAC Name	(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(CSC(F)F)N[C@@H]1C(=O)N2C(C(=O)O)=C(SCSc3cn[nH]n3)CS[C@H]12
InChI	InChI=1S/C13H13F2N5O4S4/c14-13(15)26-3-6(21)17-8-10(22)20-9(12(23)24)5(2-25-11(8)20)27-4-28-7-1-16-19-18-7/h1,8,11,13H,2-4H2,(H,17,21)(H,23,24)(H,16,18,19)/t8-,11-/m1/s1
InChIKey	QITLKLLWBCJIBJ-LDYMZIIASA-N
XLogP	1.24
TPSA	128.28 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
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 (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]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 (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10027669) is (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]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 (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]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 (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSC(F)F)N[C@@H]1C(=O)N2C(C(=O)O)=C(SCSc3cn[nH]n3)CS[C@H]12.

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

The InChIKey is QITLKLLWBCJIBJ-LDYMZIIASA-N. The full InChI is InChI=1S/C13H13F2N5O4S4/c14-13(15)26-3-6(21)17-8-10(22)20-9(12(23)24)5(2-25-11(8)20)27-4-28-7-1-16-19-18-7/h1,8,11,13H,2-4H2,(H,17,21)(H,23,24)(H,16,18,19)/t8-,11-/m1/s1.

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

(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]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, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]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 10027669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).