ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C19H25N5O9S2 — CID 173406530

About ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173406530) has the molecular formula C19H25N5O9S2 and a molecular weight of 531.57 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173406530
• Molecular Formula: C19H25N5O9S2
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.11
• IUPAC Name: ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CCOC(=O)OCOC(=O)C1(COC)CS[C@@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C19H25N5O9S2/c1-4-31-18(28)33-9-32-16(27)19(7-29-2)6-24-14(26)12(15(24)35-8-19)22-13(25)11(23-30-3)10-5-34-17(20)21-10/h5,12,15H,4,6-9H2,1-3H3,(H2,20,21)(H,22,25)/t12?,15-,19?/m1/s1
• InChIKey: CCLXKGGALAZCLO-WXYZLBAPSA-N
• XLogP: -0.22
• TPSA: 180.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173406530) is ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CCOC(=O)OCOC(=O)C1(COC)CS[C@@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C1.

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

The InChIKey is CCLXKGGALAZCLO-WXYZLBAPSA-N. The full InChI is InChI=1S/C19H25N5O9S2/c1-4-31-18(28)33-9-32-16(27)19(7-29-2)6-24-14(26)12(15(24)35-8-19)22-13(25)11(23-30-3)10-5-34-17(20)21-10/h5,12,15H,4,6-9H2,1-3H3,(H2,20,21)(H,22,25)/t12?,15-,19?/m1/s1.

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

ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 531.57 g/mol, XLogP of -0.22, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxycarbonyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173406530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).