1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H22N4O10S2 — CID 131713977

About 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131713977) has the molecular formula C20H22N4O10S2 and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131713977
• Molecular Formula: C20H22N4O10S2
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.08
• IUPAC Name: 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)OC(C)OC(=O)C1=C(COC)CS[C@@H]2C(NC(=O)C(=O)c3csc(NC=O)n3)C(=O)N12
• InChI: InChI=1S/C20H22N4O10S2/c1-4-32-20(30)34-9(2)33-18(29)13-10(5-31-3)6-35-17-12(16(28)24(13)17)23-15(27)14(26)11-7-36-19(22-11)21-8-25/h7-9,12,17H,4-6H2,1-3H3,(H,23,27)(H,21,22,25)/t9?,12?,17-/m1/s1
• InChIKey: MRFLRPWMIKCHOP-IRMRZWDPSA-N
• XLogP: 0.26
• TPSA: 179.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131713977) is 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)OC(C)OC(=O)C1=C(COC)CS[C@@H]2C(NC(=O)C(=O)c3csc(NC=O)n3)C(=O)N12.

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

The InChIKey is MRFLRPWMIKCHOP-IRMRZWDPSA-N. The full InChI is InChI=1S/C20H22N4O10S2/c1-4-32-20(30)34-9(2)33-18(29)13-10(5-31-3)6-35-17-12(16(28)24(13)17)23-15(27)14(26)11-7-36-19(22-11)21-8-25/h7-9,12,17H,4-6H2,1-3H3,(H,23,27)(H,21,22,25)/t9?,12?,17-/m1/s1.

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

1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 542.55 g/mol, XLogP of 0.26, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131713977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).