(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H13N3O4S2 — CID 22790283

About (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22790283) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22790283
• Molecular Formula: C12H13N3O4S2
• Molecular Weight: 327.39 g/mol
• Exact Mass: 327.03
• IUPAC Name: (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSC(C#N)C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12
• InChI: InChI=1S/C12H13N3O4S2/c1-5-4-21-11-7(14-9(16)6(3-13)20-2)10(17)15(11)8(5)12(18)19/h6-7,11H,4H2,1-2H3,(H,14,16)(H,18,19)/t6?,7?,11-/m0/s1
• InChIKey: MZIQEPGVRHSWAD-OGIFLDNPSA-N
• XLogP: 0.00
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.39
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22790283) is (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSC(C#N)C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12.

What is the InChIKey of (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MZIQEPGVRHSWAD-OGIFLDNPSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-5-4-21-11-7(14-9(16)6(3-13)20-2)10(17)15(11)8(5)12(18)19/h6-7,11H,4H2,1-2H3,(H,14,16)(H,18,19)/t6?,7?,11-/m0/s1.

What are the key properties of (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22790283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).