(7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N2O7S3 — CID 88841919

About (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88841919) has the molecular formula C20H20N2O7S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88841919
• Molecular Formula: C20H20N2O7S3
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.04
• IUPAC Name: (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSC(=S)OC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1ccccc1
• InChI: InChI=1S/C20H20N2O7S3/c1-10(23)28-8-12-9-32-18-13(17(25)22(18)14(12)19(26)27)21-16(24)15(29-20(30)31-2)11-6-4-3-5-7-11/h3-7,13,15,18H,8-9H2,1-2H3,(H,21,24)(H,26,27)/t13-,15?,18?/m0/s1
• InChIKey: YXWQXYKHFDBBIW-UQHVZDHRSA-N
• XLogP: 1.69
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88841919) is (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSC(=S)OC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1ccccc1.

What is the InChIKey of (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YXWQXYKHFDBBIW-UQHVZDHRSA-N. The full InChI is InChI=1S/C20H20N2O7S3/c1-10(23)28-8-12-9-32-18-13(17(25)22(18)14(12)19(26)27)21-16(24)15(29-20(30)31-2)11-6-4-3-5-7-11/h3-7,13,15,18H,8-9H2,1-2H3,(H,21,24)(H,26,27)/t13-,15?,18?/m0/s1.

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

(7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 496.59 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88841919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).