2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride

C20H24ClN5O9S3 — CID 88644488

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride (PubChem CID 88644488) has the molecular formula C20H24ClN5O9S3 and a molecular weight of 610.09 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
• PubChem CID: 88644488
• Molecular Formula: C20H24ClN5O9S3
• Molecular Weight: 610.09 g/mol
• Exact Mass: 609.04
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
• SMILES: CCC(=O)OC(C)OC(=O)C1=C(SC)CS[C@H]2C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C(=O)N12.Cl
• InChI: InChI=1S/C20H23N5O9S3.ClH/c1-4-12(28)33-8(2)34-19(31)15-10(35-3)7-36-18-14(17(30)25(15)18)23-16(29)13(24-32-5-11(26)27)9-6-37-20(21)22-9;/h6,8,14,18H,4-5,7H2,1-3H3,(H2,21,22)(H,23,29)(H,26,27);1H/t8?,14?,18-;/m0./s1
• InChIKey: RPTGXRBNUWQZRX-VOHAHGJFSA-N
• XLogP: 0.77
• TPSA: 199.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.09
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
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 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride (CID 88644488) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride is CCC(=O)OC(C)OC(=O)C1=C(SC)CS[C@H]2C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C(=O)N12.Cl.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride?

The InChIKey is RPTGXRBNUWQZRX-VOHAHGJFSA-N. The full InChI is InChI=1S/C20H23N5O9S3.ClH/c1-4-12(28)33-8(2)34-19(31)15-10(35-3)7-36-18-14(17(30)25(15)18)23-16(29)13(24-32-5-11(26)27)9-6-37-20(21)22-9;/h6,8,14,18H,4-5,7H2,1-3H3,(H2,21,22)(H,23,29)(H,26,27);1H/t8?,14?,18-;/m0./s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride has a molecular weight of 610.09 g/mol, XLogP of 0.77, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6S)-3-methylsulfanyl-8-oxo-2-(1-propanoyloxyethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxyacetic acid;hydrochloride is sourced from PubChem (CID 88644488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).