7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N6O8S2 — CID 10481918

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10481918) has the molecular formula C19H20N6O8S2 and a molecular weight of 524.54 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10481918
• Molecular Formula: C19H20N6O8S2
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.08
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)C1=NO[C@@H](C2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC)c4csc(N)n4)C3SC2)C1
• InChI: InChI=1S/C19H20N6O8S2/c1-3-32-18(30)8-4-10(33-23-8)7-5-34-16-12(15(27)25(16)13(7)17(28)29)22-14(26)11(24-31-2)9-6-35-19(20)21-9/h6,10,12,16H,3-5H2,1-2H3,(H2,20,21)(H,22,26)(H,28,29)/b24-11-/t10-,12?,16?/m1/s1
• InChIKey: OWPDBAUWGGXATH-ZEWRPSFDSA-N
• XLogP: -0.48
• TPSA: 195.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10481918) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)C1=NO[C@@H](C2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC)c4csc(N)n4)C3SC2)C1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OWPDBAUWGGXATH-ZEWRPSFDSA-N. The full InChI is InChI=1S/C19H20N6O8S2/c1-3-32-18(30)8-4-10(33-23-8)7-5-34-16-12(15(27)25(16)13(7)17(28)29)22-14(26)11(24-31-2)9-6-35-19(20)21-9/h6,10,12,16H,3-5H2,1-2H3,(H2,20,21)(H,22,26)(H,28,29)/b24-11-/t10-,12?,16?/m1/s1.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 524.54 g/mol, XLogP of -0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10481918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).