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

C24H27N7O7S3 — CID 139628445

About 1-(2-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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 139628445) has the molecular formula C24H27N7O7S3 and a molecular weight of 621.72 g/mol. Its IUPAC name is 1-(2-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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: 139628445
• Molecular Formula: C24H27N7O7S3
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.11
• IUPAC Name: 1-(2-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC(C)C(=O)OC(C)OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\OCc3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C24H27N7O7S3/c1-4-12(2)22(34)37-13(3)38-23(35)19-14(5-6-15-11-41-30-29-15)9-39-21-18(20(33)31(19)21)28-17(32)7-26-36-8-16-10-40-24(25)27-16/h5-7,10-13,18,21H,4,8-9H2,1-3H3,(H2,25,27)(H,28,32)/b6-5-,26-7-
• InChIKey: GUCSUNNSDAEYCW-ZNSYESGSSA-N
• XLogP: 1.93
• TPSA: 188.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	1.93
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-(2-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139628445) is 1-(2-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(C)C(=O)OC(C)OC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C=N\OCc3csc(N)n3)C(=O)N12.

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

What are the key properties of 1-(2-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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 621.72 g/mol, XLogP of 1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylbutanoyloxy)ethyl 7-[[(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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 139628445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).