3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid

C15H15N5O6S2 — CID 88647997

About 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid (PubChem CID 88647997) has the molecular formula C15H15N5O6S2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid
• PubChem CID: 88647997
• Molecular Formula: C15H15N5O6S2
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.05
• IUPAC Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1c1ccccc1)c1csc(N)n1
• InChI: InChI=1S/C15H15N5O6S2/c1-26-19-10(9-7-27-15(16)17-9)13(21)18-11-12(8-5-3-2-4-6-8)20(14(11)22)28(23,24)25/h2-7,11-12H,1H3,(H2,16,17)(H,18,21)(H,23,24,25)/b19-10-
• InChIKey: FDKIQYHWKSVDKR-GRSHGNNSSA-N
• XLogP: -0.05
• TPSA: 164.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid?

The IUPAC name of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid (CID 88647997) is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid is CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1c1ccccc1)c1csc(N)n1.

What is the InChIKey of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid?

The InChIKey is FDKIQYHWKSVDKR-GRSHGNNSSA-N. The full InChI is InChI=1S/C15H15N5O6S2/c1-26-19-10(9-7-27-15(16)17-9)13(21)18-11-12(8-5-3-2-4-6-8)20(14(11)22)28(23,24)25/h2-7,11-12H,1H3,(H2,16,17)(H,18,21)(H,23,24,25)/b19-10-.

What are the key properties of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid?

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid has a molecular weight of 425.45 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid is sourced from PubChem (CID 88647997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).