2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C20H20N6O7S3 — CID 45357536

About 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 45357536) has the molecular formula C20H20N6O7S3 and a molecular weight of 552.62 g/mol. Its IUPAC name is 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 45357536
• Molecular Formula: C20H20N6O7S3
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.06
• IUPAC Name: 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(C(=O)O)s3)CCC12)c1csc(N)n1
• InChI: InChI=1S/C20H20N6O7S3/c1-7-14(18(31)32)36-20(22-7)35-5-8-3-4-10-12(16(28)26(10)13(8)17(29)30)24-15(27)11(25-33-2)9-6-34-19(21)23-9/h6,10,12H,3-5H2,1-2H3,(H2,21,23)(H,24,27)(H,29,30)(H,31,32)/b25-11-
• InChIKey: KWQIQRREOXOQRF-GATIEOLUSA-N
• XLogP: 1.16
• TPSA: 197.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 45357536) is 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(C(=O)O)s3)CCC12)c1csc(N)n1.

What is the InChIKey of 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is KWQIQRREOXOQRF-GATIEOLUSA-N. The full InChI is InChI=1S/C20H20N6O7S3/c1-7-14(18(31)32)36-20(22-7)35-5-8-3-4-10-12(16(28)26(10)13(8)17(29)30)24-15(27)11(25-33-2)9-6-34-19(21)23-9/h6,10,12H,3-5H2,1-2H3,(H2,21,23)(H,24,27)(H,29,30)(H,31,32)/b25-11-.

What are the key properties of 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 552.62 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 45357536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).