1-butoxycarbonyloxyethyl 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

C23H25N7O8S3 — CID 139633369

About 1-butoxycarbonyloxyethyl 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-butoxycarbonyloxyethyl 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 139633369) has the molecular formula C23H25N7O8S3 and a molecular weight of 623.69 g/mol. Its IUPAC name is 1-butoxycarbonyloxyethyl 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-butoxycarbonyloxyethyl 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: 139633369
• Molecular Formula: C23H25N7O8S3
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.09
• IUPAC Name: 1-butoxycarbonyloxyethyl 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: CCCCOC(=O)OC(C)OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\Oc3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C23H25N7O8S3/c1-3-4-7-35-23(34)37-12(2)36-21(33)18-13(5-6-14-10-41-29-28-14)9-39-20-17(19(32)30(18)20)26-15(31)8-25-38-16-11-40-22(24)27-16/h5-6,8,10-12,17,20H,3-4,7,9H2,1-2H3,(H2,24,27)(H,26,31)/b6-5-,25-8-
• InChIKey: NOPKVKSNDPFERW-MDFVTAHTSA-N
• XLogP: 2.15
• TPSA: 197.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxycarbonyloxyethyl 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-butoxycarbonyloxyethyl 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 139633369) is 1-butoxycarbonyloxyethyl 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-butoxycarbonyloxyethyl 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-butoxycarbonyloxyethyl 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 CCCCOC(=O)OC(C)OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\Oc3csc(N)n3)C(=O)N12.

What is the InChIKey of 1-butoxycarbonyloxyethyl 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 NOPKVKSNDPFERW-MDFVTAHTSA-N. The full InChI is InChI=1S/C23H25N7O8S3/c1-3-4-7-35-23(34)37-12(2)36-21(33)18-13(5-6-14-10-41-29-28-14)9-39-20-17(19(32)30(18)20)26-15(31)8-25-38-16-11-40-22(24)27-16/h5-6,8,10-12,17,20H,3-4,7,9H2,1-2H3,(H2,24,27)(H,26,31)/b6-5-,25-8-.

What are the key properties of 1-butoxycarbonyloxyethyl 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-butoxycarbonyloxyethyl 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 623.69 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxycarbonyloxyethyl 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 139633369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).