[(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H29N5O9S2 — CID 10099813

About [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10099813) has the molecular formula C23H29N5O9S2 and a molecular weight of 583.65 g/mol. Its IUPAC name is [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10099813
• Molecular Formula: C23H29N5O9S2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.14
• IUPAC Name: [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C/C=C(\OC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12)C(=O)OCOCCOCC
• InChI: InChI=1S/C23H29N5O9S2/c1-5-14(21(31)36-11-35-8-7-34-6-2)37-22(32)17-12(3)9-38-20-16(19(30)28(17)20)26-18(29)15(27-33-4)13-10-39-23(24)25-13/h5,10,16,20H,6-9,11H2,1-4H3,(H2,24,25)(H,26,29)/b14-5-,27-15-/t16-,20-/m1/s1
• InChIKey: IIGKWOZFRAKSJO-NVKAVQDTSA-N
• XLogP: 0.75
• TPSA: 180.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10099813) is [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C/C=C(\OC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12)C(=O)OCOCCOCC.

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

The InChIKey is IIGKWOZFRAKSJO-NVKAVQDTSA-N. The full InChI is InChI=1S/C23H29N5O9S2/c1-5-14(21(31)36-11-35-8-7-34-6-2)37-22(32)17-12(3)9-38-20-16(19(30)28(17)20)26-18(29)15(27-33-4)13-10-39-23(24)25-13/h5,10,16,20H,6-9,11H2,1-4H3,(H2,24,25)(H,26,29)/b14-5-,27-15-/t16-,20-/m1/s1.

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

[(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 0.75, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-(2-ethoxyethoxymethoxy)-1-oxobut-2-en-2-yl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10099813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).