(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N5O5S — CID 88675276

About (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675276) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675276
• Molecular Formula: C18H19N5O5S
• Molecular Weight: 417.45 g/mol
• Exact Mass: 417.11
• IUPAC Name: (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1cccc(N)n1
• InChI: InChI=1S/C18H19N5O5S/c1-3-7-28-22-13(10-5-4-6-12(19)20-10)15(24)21-14-16(25)23-11(18(26)27)8-9(2)29-17(14)23/h3-6,8-9,14,17H,1,7H2,2H3,(H2,19,20)(H,21,24)(H,26,27)/b22-13-/t9?,14?,17-/m1/s1
• InChIKey: GSMZTKGFPIRUHJ-DSSHTBPWSA-N
• XLogP: 0.33
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.45
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675276) is (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1cccc(N)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GSMZTKGFPIRUHJ-DSSHTBPWSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-3-7-28-22-13(10-5-4-6-12(19)20-10)15(24)21-14-16(25)23-11(18(26)27)8-9(2)29-17(14)23/h3-6,8-9,14,17H,1,7H2,2H3,(H2,19,20)(H,21,24)(H,26,27)/b22-13-/t9?,14?,17-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 417.45 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).