1-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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

C27H31N7O8S3 — CID 139633364

About 1-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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 139633364) has the molecular formula C27H31N7O8S3 and a molecular weight of 677.79 g/mol. Its IUPAC name is 1-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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: 139633364
• Molecular Formula: C27H31N7O8S3
• Molecular Weight: 677.79 g/mol
• Exact Mass: 677.14
• IUPAC Name: 1-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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(OC(=O)OC1C(C)CCCC1C)OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\Oc3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C27H31N7O8S3/c1-13-5-4-6-14(2)22(13)41-27(38)40-15(3)39-25(37)21-16(7-8-17-11-45-33-32-17)10-43-24-20(23(36)34(21)24)30-18(35)9-29-42-19-12-44-26(28)31-19/h7-9,11-15,20,22,24H,4-6,10H2,1-3H3,(H2,28,31)(H,30,35)/b8-7-,29-9-
• InChIKey: CRVMOWOOXNSHFY-NREYVVFGSA-N
• XLogP: 3.18
• TPSA: 197.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.79
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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 139633364) is 1-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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(OC(=O)OC1C(C)CCCC1C)OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\Oc3csc(N)n3)C(=O)N12.

What is the InChIKey of 1-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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 CRVMOWOOXNSHFY-NREYVVFGSA-N. The full InChI is InChI=1S/C27H31N7O8S3/c1-13-5-4-6-14(2)22(13)41-27(38)40-15(3)39-25(37)21-16(7-8-17-11-45-33-32-17)10-43-24-20(23(36)34(21)24)30-18(35)9-29-42-19-12-44-26(28)31-19/h7-9,11-15,20,22,24H,4-6,10H2,1-3H3,(H2,28,31)(H,30,35)/b8-7-,29-9-.

What are the key properties of 1-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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 677.79 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylcyclohexyl)oxycarbonyloxyethyl 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 139633364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).