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

C20H19N7O6S4 — CID 139643810

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

(6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139643810) has the molecular formula C20H19N7O6S4 and a molecular weight of 581.68 g/mol. Its IUPAC name is (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139643810
• Molecular Formula: C20H19N7O6S4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.03
• IUPAC Name: (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\CCSc3cnns3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H19N7O6S4/c1-9(28)33-25-13(11-8-36-20(21)23-11)16(29)24-14-17(30)27-15(19(31)32)10(7-35-18(14)27)4-2-3-5-34-12-6-22-26-37-12/h2,4,6,8,14,18H,3,5,7H2,1H3,(H2,21,23)(H,24,29)(H,31,32)/b4-2-,25-13?/t14-,18-/m1/s1
• InChIKey: VTYXALRVKKUDIA-OKRBMTLJSA-N
• XLogP: 1.32
• TPSA: 190.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139643810) is (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\CCSc3cnns3)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is VTYXALRVKKUDIA-OKRBMTLJSA-N. The full InChI is InChI=1S/C20H19N7O6S4/c1-9(28)33-25-13(11-8-36-20(21)23-11)16(29)24-14-17(30)27-15(19(31)32)10(7-35-18(14)27)4-2-3-5-34-12-6-22-26-37-12/h2,4,6,8,14,18H,3,5,7H2,1H3,(H2,21,23)(H,24,29)(H,31,32)/b4-2-,25-13?/t14-,18-/m1/s1.

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

(6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 581.68 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(Z)-4-(thiadiazol-5-ylsulfanyl)but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139643810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).