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

C20H20N6O5S2 — CID 173416227

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

(6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 173416227) has the molecular formula C20H20N6O5S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is (6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• PubChem CID: 173416227
• Molecular Formula: C20H20N6O5S2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.09
• IUPAC Name: (6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• SMILES: NCc1ccc(CON=C(C(=O)NC2C(=O)N3C=C(C(=O)O)CS[C@H]23)c2csc(N)n2)cc1
• InChI: InChI=1S/C20H20N6O5S2/c21-5-10-1-3-11(4-2-10)7-31-25-14(13-9-33-20(22)23-13)16(27)24-15-17(28)26-6-12(19(29)30)8-32-18(15)26/h1-4,6,9,15,18H,5,7-8,21H2,(H2,22,23)(H,24,27)(H,29,30)/t15?,18-/m1/s1
• InChIKey: MNLUAPXPRIAXLZ-KPMSDPLLSA-N
• XLogP: 0.47
• TPSA: 173.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 173416227) is (6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is NCc1ccc(CON=C(C(=O)NC2C(=O)N3C=C(C(=O)O)CS[C@H]23)c2csc(N)n2)cc1.

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

The InChIKey is MNLUAPXPRIAXLZ-KPMSDPLLSA-N. The full InChI is InChI=1S/C20H20N6O5S2/c21-5-10-1-3-11(4-2-10)7-31-25-14(13-9-33-20(22)23-13)16(27)24-15-17(28)26-6-12(19(29)30)8-32-18(15)26/h1-4,6,9,15,18H,5,7-8,21H2,(H2,22,23)(H,24,27)(H,29,30)/t15?,18-/m1/s1.

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

(6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 488.55 g/mol, XLogP of 0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 173416227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).