(6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22N4O8S2 — CID 154417512

About (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154417512) has the molecular formula C21H22N4O8S2 and a molecular weight of 522.56 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154417512
• Molecular Formula: C21H22N4O8S2
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.09
• IUPAC Name: (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CSC3)CS[C@H]12)c1ccco1)C(=O)O
• InChI: InChI=1S/C21H22N4O8S2/c1-21(2,20(30)31)33-23-13(12-4-3-6-32-12)16(26)22-14-17(27)25-15(19(28)29)11(9-35-18(14)25)8-24-5-7-34-10-24/h3-7,14,18H,8-10H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/t14-,18-/m1/s1
• InChIKey: LMECKRQSQXKBQD-RDTXWAMCSA-N
• XLogP: 1.08
• TPSA: 161.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154417512) is (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CSC3)CS[C@H]12)c1ccco1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LMECKRQSQXKBQD-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H22N4O8S2/c1-21(2,20(30)31)33-23-13(12-4-3-6-32-12)16(26)22-14-17(27)25-15(19(28)29)11(9-35-18(14)25)8-24-5-7-34-10-24/h3-7,14,18H,8-10H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/t14-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 522.56 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-carboxypropan-2-yloxyimino)-2-(furan-2-yl)acetyl]amino]-8-oxo-3-(2H-1,3-thiazol-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154417512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).