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

C14H13N3O7S2 — CID 88631039

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

(6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88631039) has the molecular formula C14H13N3O7S2 and a molecular weight of 399.41 g/mol. Its IUPAC name is (6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88631039
• Molecular Formula: C14H13N3O7S2
• Molecular Weight: 399.41 g/mol
• Exact Mass: 399.02
• IUPAC Name: (6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](Nc3nc(C(=O)O)cs3)[C@@H]2SC1
• InChI: InChI=1S/C14H13N3O7S2/c1-5(18)24-2-6-3-25-11-8(10(19)17(11)9(6)13(22)23)16-14-15-7(4-26-14)12(20)21/h4,8,11H,2-3H2,1H3,(H,15,16)(H,20,21)(H,22,23)/t8-,11-/m0/s1
• InChIKey: AIJCWJRHLWCPOT-KWQFWETISA-N
• XLogP: 0.44
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88631039) is (6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](Nc3nc(C(=O)O)cs3)[C@@H]2SC1.

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

The InChIKey is AIJCWJRHLWCPOT-KWQFWETISA-N. The full InChI is InChI=1S/C14H13N3O7S2/c1-5(18)24-2-6-3-25-11-8(10(19)17(11)9(6)13(22)23)16-14-15-7(4-26-14)12(20)21/h4,8,11H,2-3H2,1H3,(H,15,16)(H,20,21)(H,22,23)/t8-,11-/m0/s1.

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

(6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 399.41 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88631039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).