(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H19N5O7S3 — CID 173420566

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420566) has the molecular formula C19H19N5O7S3 and a molecular weight of 525.59 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420566
• Molecular Formula: C19H19N5O7S3
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.04
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(COC(=O)c3cccs3)(C(=O)O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H19N5O7S3/c1-30-23-11(9-5-33-18(20)21-9)13(25)22-12-14(26)24-6-19(17(28)29,8-34-15(12)24)7-31-16(27)10-3-2-4-32-10/h2-5,12,15H,6-8H2,1H3,(H2,20,21)(H,22,25)(H,28,29)/t12?,15-,19?/m1/s1
• InChIKey: NTGDQDSOLGTIFG-WXYZLBAPSA-N
• XLogP: 0.47
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420566) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(COC(=O)c3cccs3)(C(=O)O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is NTGDQDSOLGTIFG-WXYZLBAPSA-N. The full InChI is InChI=1S/C19H19N5O7S3/c1-30-23-11(9-5-33-18(20)21-9)13(25)22-12-14(26)24-6-19(17(28)29,8-34-15(12)24)7-31-16(27)10-3-2-4-32-10/h2-5,12,15H,6-8H2,1H3,(H2,20,21)(H,22,25)(H,28,29)/t12?,15-,19?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 525.59 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).