2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide

C17H16N6O3S3 — CID 88598905

About 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide (PubChem CID 88598905) has the molecular formula C17H16N6O3S3 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
• PubChem CID: 88598905
• Molecular Formula: C17H16N6O3S3
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.04
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
• SMILES: CON=C(C(=O)NC1C(=O)N2C=C(C=Cc3nccs3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H16N6O3S3/c1-26-22-12(10-8-29-17(18)20-10)14(24)21-13-15(25)23-6-9(7-28-16(13)23)2-3-11-19-4-5-27-11/h2-6,8,13,16H,7H2,1H3,(H2,18,20)(H,21,24)/t13?,16-/m0/s1
• InChIKey: PQXPSEYSSBPKCH-VYIIXAMBSA-N
• XLogP: 1.53
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide (CID 88598905) is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide.

What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide is CON=C(C(=O)NC1C(=O)N2C=C(C=Cc3nccs3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?

The InChIKey is PQXPSEYSSBPKCH-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H16N6O3S3/c1-26-22-12(10-8-29-17(18)20-10)14(24)21-13-15(25)23-6-9(7-28-16(13)23)2-3-11-19-4-5-27-11/h2-6,8,13,16H,7H2,1H3,(H2,18,20)(H,21,24)/t13?,16-/m0/s1.

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide?

2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide has a molecular weight of 448.56 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide is sourced from PubChem (CID 88598905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).