(6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid

C17H19N5O9S3 — CID 10052814

About (6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid

(6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid (PubChem CID 10052814) has the molecular formula C17H19N5O9S3 and a molecular weight of 533.57 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid
• PubChem CID: 10052814
• Molecular Formula: C17H19N5O9S3
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.03
• IUPAC Name: (6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid
• SMILES: C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC(C)=O)c3csc(N)n3)[C@H]2SC1.CS(=O)(=O)O
• InChI: InChI=1S/C16H15N5O6S2.CH4O3S/c1-3-7-4-28-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-6(2)22)8-5-29-16(17)18-8;1-5(2,3)4/h3,5,10,14H,1,4H2,2H3,(H2,17,18)(H,19,23)(H,25,26);1H3,(H,2,3,4)/b20-9+;/t10-,14-;/m1./s1
• InChIKey: UTDRNVAXLNRLCO-AAUIGXPGSA-N
• XLogP: -0.58
• TPSA: 218.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid (CID 10052814) is (6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid is C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC(C)=O)c3csc(N)n3)[C@H]2SC1.CS(=O)(=O)O.

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

The InChIKey is UTDRNVAXLNRLCO-AAUIGXPGSA-N. The full InChI is InChI=1S/C16H15N5O6S2.CH4O3S/c1-3-7-4-28-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-6(2)22)8-5-29-16(17)18-8;1-5(2,3)4/h3,5,10,14H,1,4H2,2H3,(H2,17,18)(H,19,23)(H,25,26);1H3,(H,2,3,4)/b20-9+;/t10-,14-;/m1./s1.

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

(6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid has a molecular weight of 533.57 g/mol, XLogP of -0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 10052814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).