(6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H19N3O3S3 — CID 70588343

About (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70588343) has the molecular formula C15H19N3O3S3 and a molecular weight of 385.54 g/mol. Its IUPAC name is (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70588343
• Molecular Formula: C15H19N3O3S3
• Molecular Weight: 385.54 g/mol
• Exact Mass: 385.06
• IUPAC Name: (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCc1nc(CC)c(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)s1
• InChI: InChI=1S/C15H19N3O3S3/c1-3-8-15(24-9(4-2)17-8)23-6-7-5-22-13-10(16)12(19)18(13)11(7)14(20)21/h10,13H,3-6,16H2,1-2H3,(H,20,21)/t10?,13-/m1/s1
• InChIKey: AWSGTRAKCLDVBO-JLOHTSLTSA-N
• XLogP: 1.94
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.54
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70588343) is (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCc1nc(CC)c(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)s1.

What is the InChIKey of (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AWSGTRAKCLDVBO-JLOHTSLTSA-N. The full InChI is InChI=1S/C15H19N3O3S3/c1-3-8-15(24-9(4-2)17-8)23-6-7-5-22-13-10(16)12(19)18(13)11(7)14(20)21/h10,13H,3-6,16H2,1-2H3,(H,20,21)/t10?,13-/m1/s1.

What are the key properties of (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 385.54 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[(2,4-diethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70588343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).