[(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate

C20H25N7O6S2 — CID 88729356

About [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate

[(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate (PubChem CID 88729356) has the molecular formula C20H25N7O6S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate
• PubChem CID: 88729356
• Molecular Formula: C20H25N7O6S2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.13
• IUPAC Name: [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C=C(COC(=O)N3CCN(C)CC3)CS[C@@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C20H25N7O6S2/c1-25-3-5-26(6-4-25)20(31)33-8-12-7-27-17(30)15(18(27)34-9-12)23-16(29)14(24-32-2)13-10-35-19(22-13)21-11-28/h7,10-11,15,18H,3-6,8-9H2,1-2H3,(H,23,29)(H,21,22,28)/t15?,18-/m0/s1
• InChIKey: GDQVPJRQKGHSCC-PKHIMPSTSA-N
• XLogP: -0.27
• TPSA: 145.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate (CID 88729356) is [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate is CON=C(C(=O)NC1C(=O)N2C=C(COC(=O)N3CCN(C)CC3)CS[C@@H]12)c1csc(NC=O)n1.

What is the InChIKey of [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate?

The InChIKey is GDQVPJRQKGHSCC-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H25N7O6S2/c1-25-3-5-26(6-4-25)20(31)33-8-12-7-27-17(30)15(18(27)34-9-12)23-16(29)14(24-32-2)13-10-35-19(22-13)21-11-28/h7,10-11,15,18H,3-6,8-9H2,1-2H3,(H,23,29)(H,21,22,28)/t15?,18-/m0/s1.

What are the key properties of [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate?

[(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate has a molecular weight of 523.60 g/mol, XLogP of -0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 88729356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).