2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H27N7O7S3 — CID 139628458

About 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139628458) has the molecular formula C24H27N7O7S3 and a molecular weight of 621.72 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139628458
• Molecular Formula: C24H27N7O7S3
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.11
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1snnc1/C=C\C1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)/C=N\OCc3csc(N)n3)C2SC1
• InChI: InChI=1S/C24H27N7O7S3/c1-12-15(29-30-41-12)6-5-13-9-39-20-17(28-16(32)7-26-38-8-14-10-40-23(25)27-14)19(33)31(20)18(13)21(34)36-11-37-22(35)24(2,3)4/h5-7,10,17,20H,8-9,11H2,1-4H3,(H2,25,27)(H,28,32)/b6-5-,26-7-
• InChIKey: FPIQNJHUSKSJRF-ZNSYESGSSA-N
• XLogP: 1.85
• TPSA: 188.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	1.85
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 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139628458) is 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1snnc1/C=C\C1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)/C=N\OCc3csc(N)n3)C2SC1.

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

The InChIKey is FPIQNJHUSKSJRF-ZNSYESGSSA-N. The full InChI is InChI=1S/C24H27N7O7S3/c1-12-15(29-30-41-12)6-5-13-9-39-20-17(28-16(32)7-26-38-8-14-10-40-23(25)27-14)19(33)31(20)18(13)21(34)36-11-37-22(35)24(2,3)4/h5-7,10,17,20H,8-9,11H2,1-4H3,(H2,25,27)(H,28,32)/b6-5-,26-7-.

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

2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 621.72 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(Z)-2-(5-methylthiadiazol-4-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139628458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).