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

C19H20N6O6S3 — CID 158608057

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

(6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid (PubChem CID 158608057) has the molecular formula C19H20N6O6S3 and a molecular weight of 524.61 g/mol. Its IUPAC name is (6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid
• PubChem CID: 158608057
• Molecular Formula: C19H20N6O6S3
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.06
• IUPAC Name: (6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid
• SMILES: CON=C(C(=O)O)c1csc(N)n1.Cc1ncsc1C=CC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1
• InChI: InChI=1S/C13H13N3O3S2.C6H7N3O3S/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19;1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2-3,5,9,12H,4,14H2,1H3,(H,18,19);2H,1H3,(H2,7,8)(H,10,11)/t9?,12-;/m1./s1
• InChIKey: HWMFJRYUNVELMG-ZHWMGRLRSA-N
• XLogP: 1.21
• TPSA: 194.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
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-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid?

The IUPAC name of (6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid (CID 158608057) is (6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid.

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

The canonical SMILES for (6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid is CON=C(C(=O)O)c1csc(N)n1.Cc1ncsc1C=CC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1.

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

The InChIKey is HWMFJRYUNVELMG-ZHWMGRLRSA-N. The full InChI is InChI=1S/C13H13N3O3S2.C6H7N3O3S/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19;1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2-3,5,9,12H,4,14H2,1H3,(H,18,19);2H,1H3,(H2,7,8)(H,10,11)/t9?,12-;/m1./s1.

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

(6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid has a molecular weight of 524.61 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid is sourced from PubChem (CID 158608057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).