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

C24H21N5O3S3 — CID 54319917

About 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-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,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide (PubChem CID 54319917) has the molecular formula C24H21N5O3S3 and a molecular weight of 523.67 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-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,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
• PubChem CID: 54319917
• Molecular Formula: C24H21N5O3S3
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.08
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C=C(Sc3ccccc3-c3ccccc3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C24H21N5O3S3/c1-32-28-19(17-13-34-24(25)26-17)21(30)27-20-22(31)29-11-15(12-33-23(20)29)35-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-11,13,20,23H,12H2,1H3,(H2,25,26)(H,27,30)/t20-,23+/m1/s1
• InChIKey: SQXAPWWAZUXEKG-OFNKIYASSA-N
• XLogP: 3.78
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-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,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide (CID 54319917) is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-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,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-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,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide is CON=C(C(=O)N[C@@H]1C(=O)N2C=C(Sc3ccccc3-c3ccccc3)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is SQXAPWWAZUXEKG-OFNKIYASSA-N. The full InChI is InChI=1S/C24H21N5O3S3/c1-32-28-19(17-13-34-24(25)26-17)21(30)27-20-22(31)29-11-15(12-33-23(20)29)35-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-11,13,20,23H,12H2,1H3,(H2,25,26)(H,27,30)/t20-,23+/m1/s1.

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-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,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide has a molecular weight of 523.67 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide is sourced from PubChem (CID 54319917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).