2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

C20H25N5O10S3 — CID 173402005

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 173402005) has the molecular formula C20H25N5O10S3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
• PubChem CID: 173402005
• Molecular Formula: C20H25N5O10S3
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.08
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
• SMILES: CCOC(=O)OC(C)OC(=O)C1(SC)CS[C@@H]2C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C20H25N5O10S3/c1-4-32-19(31)35-9(2)34-17(30)20(36-3)7-25-15(29)13(16(25)38-8-20)23-14(28)12(24-33-5-11(26)27)10-6-37-18(21)22-10/h6,9,13,16H,4-5,7-8H2,1-3H3,(H2,21,22)(H,23,28)(H,26,27)/t9?,13?,16-,20?/m1/s1
• InChIKey: WCNSFJUHCOMHFU-IXXFCKQFSA-N
• XLogP: 0.09
• TPSA: 209.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (CID 173402005) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is CCOC(=O)OC(C)OC(=O)C1(SC)CS[C@@H]2C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C(=O)N2C1.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The InChIKey is WCNSFJUHCOMHFU-IXXFCKQFSA-N. The full InChI is InChI=1S/C20H25N5O10S3/c1-4-32-19(31)35-9(2)34-17(30)20(36-3)7-25-15(29)13(16(25)38-8-20)23-14(28)12(24-33-5-11(26)27)10-6-37-18(21)22-10/h6,9,13,16H,4-5,7-8H2,1-3H3,(H2,21,22)(H,23,28)(H,26,27)/t9?,13?,16-,20?/m1/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 591.65 g/mol, XLogP of 0.09, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R)-3-(1-ethoxycarbonyloxyethoxycarbonyl)-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 173402005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).