(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N5O7S2 — CID 172956746

About (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172956746) has the molecular formula C18H21N5O7S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172956746
• Molecular Formula: C18H21N5O7S2
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.09
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C18H21N5O7S2/c1-4-7-6-31-14-8(13(25)23(14)11(7)15(26)27)5-9(24)10(12-20-17(19)32-22-12)21-30-18(2,3)16(28)29/h8,14H,4-6H2,1-3H3,(H,26,27)(H,28,29)(H2,19,20,22)/b21-10+/t8-,14-/m1/s1
• InChIKey: ZJMCSRLTMJLIKU-KBQGPFDNSA-N
• XLogP: 0.94
• TPSA: 185.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172956746) is (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZJMCSRLTMJLIKU-KBQGPFDNSA-N. The full InChI is InChI=1S/C18H21N5O7S2/c1-4-7-6-31-14-8(13(25)23(14)11(7)15(26)27)5-9(24)10(12-20-17(19)32-22-12)21-30-18(2,3)16(28)29/h8,14H,4-6H2,1-3H3,(H,26,27)(H,28,29)(H2,19,20,22)/b21-10+/t8-,14-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172956746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).