propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H27N5O9S2 — CID 88660179

About propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88660179) has the molecular formula C21H27N5O9S2 and a molecular weight of 557.61 g/mol. Its IUPAC name is propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88660179
• Molecular Formula: C21H27N5O9S2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.13
• IUPAC Name: propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCOC(=O)OCOC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NOCC)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C21H27N5O9S2/c1-4-6-32-21(30)34-10-33-19(29)15-11(7-31-3)8-36-18-14(17(28)26(15)18)24-16(27)13(25-35-5-2)12-9-37-20(22)23-12/h9,14,18H,4-8,10H2,1-3H3,(H2,22,23)(H,24,27)/t14?,18-/m0/s1
• InChIKey: QTXCSTIQKWNYKC-IBYPIGCZSA-N
• XLogP: 0.83
• TPSA: 180.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88660179) is propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCOC(=O)OCOC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NOCC)c3csc(N)n3)C(=O)N12.

What is the InChIKey of propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QTXCSTIQKWNYKC-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H27N5O9S2/c1-4-6-32-21(30)34-10-33-19(29)15-11(7-31-3)8-36-18-14(17(28)26(15)18)24-16(27)13(25-35-5-2)12-9-37-20(22)23-12/h9,14,18H,4-8,10H2,1-3H3,(H2,22,23)(H,24,27)/t14?,18-/m0/s1.

What are the key properties of propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 0.83, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propoxycarbonyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88660179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).