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

C17H15N5O7S2 — CID 10766591

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

(6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10766591) has the molecular formula C17H15N5O7S2 and a molecular weight of 465.47 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10766591
• Molecular Formula: C17H15N5O7S2
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.04
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C#CCO)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H15N5O7S2/c1-7(24)29-21-10(9-6-31-17(18)19-9)13(25)20-11-14(26)22-12(16(27)28)8(3-2-4-23)5-30-15(11)22/h6,11,15,23H,4-5H2,1H3,(H2,18,19)(H,20,25)(H,27,28)/b21-10-/t11-,15-/m1/s1
• InChIKey: WQAPWTXFAAXDOO-QVJRADPESA-N
• XLogP: -1.27
• TPSA: 184.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10766591) is (6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C#CCO)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is WQAPWTXFAAXDOO-QVJRADPESA-N. The full InChI is InChI=1S/C17H15N5O7S2/c1-7(24)29-21-10(9-6-31-17(18)19-9)13(25)20-11-14(26)22-12(16(27)28)8(3-2-4-23)5-30-15(11)22/h6,11,15,23H,4-5H2,1H3,(H2,18,19)(H,20,25)(H,27,28)/b21-10-/t11-,15-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 465.47 g/mol, XLogP of -1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(3-hydroxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10766591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).