(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

C17H17ClN10O5S4 — CID 131715287

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 131715287) has the molecular formula C17H17ClN10O5S4 and a molecular weight of 605.11 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
• PubChem CID: 131715287
• Molecular Formula: C17H17ClN10O5S4
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.00
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
• SMILES: Cl.[N-]=[N+]=NCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H16N10O5S4.ClH/c18-16-22-8(5-34-16)9(25-32-2-1-20-26-19)12(28)23-10-13(29)27-11(15(30)31)7(3-33-14(10)27)4-35-17-24-21-6-36-17;/h5-6,10,14H,1-4H2,(H2,18,22)(H,23,28)(H,30,31);1H/t10?,14-;/m1./s1
• InChIKey: VRMUIJWVFPMDCT-WUCQATPYSA-N
• XLogP: 1.56
• TPSA: 221.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (CID 131715287) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is Cl.[N-]=[N+]=NCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

The InChIKey is VRMUIJWVFPMDCT-WUCQATPYSA-N. The full InChI is InChI=1S/C17H16N10O5S4.ClH/c18-16-22-8(5-34-16)9(25-32-2-1-20-26-19)12(28)23-10-13(29)27-11(15(30)31)7(3-33-14(10)27)4-35-17-24-21-6-36-17;/h5-6,10,14H,1-4H2,(H2,18,22)(H,23,28)(H,30,31);1H/t10?,14-;/m1./s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 605.11 g/mol, XLogP of 1.56, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-azidoethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 131715287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).