(2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate

C20H21N4O10S- — CID 172986932

About (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate

(2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate (PubChem CID 172986932) has the molecular formula C20H21N4O10S- and a molecular weight of 509.47 g/mol. Its IUPAC name is (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate.

Molecular Properties

• Compound Name: (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate
• PubChem CID: 172986932
• Molecular Formula: C20H21N4O10S-
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.10
• IUPAC Name: (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate
• SMILES: CO/N=C(C(\[O-])=N\[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)/c1ccoc1
• InChI: InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-12(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)11-4-5-31-6-11/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/p-1/b23-13-/t10?,14-,18-/m1/s1
• InChIKey: PZMXOYCEXZYRTD-YJBYXUATSA-M
• XLogP: -0.53
• TPSA: 195.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate?

The IUPAC name of (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate (CID 172986932) is (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate.

What is the SMILES notation for (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate?

The canonical SMILES for (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate is CO/N=C(C(\[O-])=N\[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)/c1ccoc1.

What is the InChIKey of (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate?

The InChIKey is PZMXOYCEXZYRTD-YJBYXUATSA-M. The full InChI is InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-12(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)11-4-5-31-6-11/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/p-1/b23-13-/t10?,14-,18-/m1/s1.

What are the key properties of (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate?

(2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate has a molecular weight of 509.47 g/mol, XLogP of -0.53, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[(6R,7R)-2-(1-acetyloxyethoxycarbonyl)-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(furan-3-yl)-2-methoxyiminoethanimidate is sourced from PubChem (CID 172986932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).