7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N7O6S3 — CID 11757364

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11757364) has the molecular formula C20H23N7O6S3 and a molecular weight of 553.65 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 11757364
• Molecular Formula: C20H23N7O6S3
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.09
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC(CC)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OCC12)c1csc(N)n1
• InChI: InChI=1S/C20H23N7O6S3/c1-3-9(4-2)33-26-13(10-6-34-19(21)23-10)16(28)24-14-11-5-32-12(7-35-20-25-22-8-36-20)15(18(30)31)27(11)17(14)29/h6,8-9,11,14H,3-5,7H2,1-2H3,(H2,21,23)(H,24,28)(H,30,31)/b26-13-
• InChIKey: WVBACMRQVWBIJH-ZMFRSBBQSA-N
• XLogP: 1.30
• TPSA: 182.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11757364) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(CC)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OCC12)c1csc(N)n1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WVBACMRQVWBIJH-ZMFRSBBQSA-N. The full InChI is InChI=1S/C20H23N7O6S3/c1-3-9(4-2)33-26-13(10-6-34-19(21)23-10)16(28)24-14-11-5-32-12(7-35-20-25-22-8-36-20)15(18(30)31)27(11)17(14)29/h6,8-9,11,14H,3-5,7H2,1-2H3,(H2,21,23)(H,24,28)(H,30,31)/b26-13-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 553.65 g/mol, XLogP of 1.30, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11757364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).