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

C22H29N7O6S2 — CID 88730924

About [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]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-propoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate (PubChem CID 88730924) has the molecular formula C22H29N7O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]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-propoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate
• PubChem CID: 88730924
• Molecular Formula: C22H29N7O6S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.16
• IUPAC Name: [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate
• SMILES: CCCON=C(C(=O)NC1C(=O)N2C=C(COC(=O)N3CCN(C)CC3)CS[C@@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C22H29N7O6S2/c1-3-8-35-26-16(15-12-37-21(24-15)23-13-30)18(31)25-17-19(32)29-9-14(11-36-20(17)29)10-34-22(33)28-6-4-27(2)5-7-28/h9,12-13,17,20H,3-8,10-11H2,1-2H3,(H,25,31)(H,23,24,30)/t17?,20-/m0/s1
• InChIKey: KGOVSHJDPMIPGX-OZBJMMHXSA-N
• XLogP: 0.51
• TPSA: 145.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-propoxyiminoacetyl]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-propoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate (CID 88730924) is [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]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-propoxyiminoacetyl]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-propoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate is CCCON=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-propoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl 4-methylpiperazine-1-carboxylate?

The InChIKey is KGOVSHJDPMIPGX-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H29N7O6S2/c1-3-8-35-26-16(15-12-37-21(24-15)23-13-30)18(31)25-17-19(32)29-9-14(11-36-20(17)29)10-34-22(33)28-6-4-27(2)5-7-28/h9,12-13,17,20H,3-8,10-11H2,1-2H3,(H,25,31)(H,23,24,30)/t17?,20-/m0/s1.

What are the key properties of [(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propoxyiminoacetyl]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-propoxyiminoacetyl]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 551.65 g/mol, XLogP of 0.51, 10 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-propoxyiminoacetyl]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 88730924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).