1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H27N5O9S2 — CID 45356922

About 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 45356922) has the molecular formula C21H27N5O9S2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 45356922
• Molecular Formula: C21H27N5O9S2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.13
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)/C(=N\OC)c3cnc(N)s3)C2SC1
• InChI: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(7-31-4)8-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-6-23-20(22)37-12/h6,9-10,14,18H,7-8H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-
• InChIKey: DLFUDYDSZXRTRJ-MXAYSNPKSA-N
• XLogP: 0.83
• TPSA: 180.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	0.83
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 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 45356922) is 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)/C(=N\OC)c3cnc(N)s3)C2SC1.

What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DLFUDYDSZXRTRJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(7-31-4)8-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-6-23-20(22)37-12/h6,9-10,14,18H,7-8H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-.

What are the key properties of 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 0.83, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yloxycarbonyloxyethyl 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 45356922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).