[1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H31N7O7S3 — CID 139633379

About [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139633379) has the molecular formula C27H31N7O7S3 and a molecular weight of 661.79 g/mol. Its IUPAC name is [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139633379
• Molecular Formula: C27H31N7O7S3
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.14
• IUPAC Name: [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)C(OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\Oc3csc(N)n3)C(=O)N12)OC(=O)C1CCCCC1
• InChI: InChI=1S/C27H31N7O7S3/c1-14(2)26(39-24(37)15-6-4-3-5-7-15)40-25(38)21-16(8-9-17-12-44-33-32-17)11-42-23-20(22(36)34(21)23)30-18(35)10-29-41-19-13-43-27(28)31-19/h8-10,12-15,20,23,26H,3-7,11H2,1-2H3,(H2,28,31)(H,30,35)/b9-8-,29-10-
• InChIKey: DLHKIWOPGJMRAS-KGUASGCASA-N
• XLogP: 2.96
• TPSA: 188.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139633379) is [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)C(OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\Oc3csc(N)n3)C(=O)N12)OC(=O)C1CCCCC1.

What is the InChIKey of [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DLHKIWOPGJMRAS-KGUASGCASA-N. The full InChI is InChI=1S/C27H31N7O7S3/c1-14(2)26(39-24(37)15-6-4-3-5-7-15)40-25(38)21-16(8-9-17-12-44-33-32-17)11-42-23-20(22(36)34(21)23)30-18(35)10-29-41-19-13-43-27(28)31-19/h8-10,12-15,20,23,26H,3-7,11H2,1-2H3,(H2,28,31)(H,30,35)/b9-8-,29-10-.

What are the key properties of [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 661.79 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(cyclohexanecarbonyloxy)-2-methylpropyl] 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)oxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139633379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).