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

C18H17N5O7S3 — CID 88501819

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

(6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88501819) has the molecular formula C18H17N5O7S3 and a molecular weight of 511.56 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88501819
• Molecular Formula: C18H17N5O7S3
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.03
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(CO/N=C\C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(SCC4=CCOC4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C18H17N5O7S3/c19-18-21-9(6-33-18)4-30-20-3-11(24)22-12-14(25)23-13(16(26)27)10(7-32-15(12)23)31-5-8-1-2-29-17(8)28/h1,3,6,12,15H,2,4-5,7H2,(H2,19,21)(H,22,24)(H,26,27)/b20-3-/t12-,15-/m1/s1
• InChIKey: NKYAMBBEBZFKFK-LQKZFHSXSA-N
• XLogP: 0.14
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88501819) is (6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(CO/N=C\C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(SCC4=CCOC4=O)CS[C@H]23)cs1.

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

The InChIKey is NKYAMBBEBZFKFK-LQKZFHSXSA-N. The full InChI is InChI=1S/C18H17N5O7S3/c19-18-21-9(6-33-18)4-30-20-3-11(24)22-12-14(25)23-13(16(26)27)10(7-32-15(12)23)31-5-8-1-2-29-17(8)28/h1,3,6,12,15H,2,4-5,7H2,(H2,19,21)(H,22,24)(H,26,27)/b20-3-/t12-,15-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 511.56 g/mol, XLogP of 0.14, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-4-yl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88501819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).