sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate

C17H16N5NaO6S2 — CID 88628104

About sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate

sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate (PubChem CID 88628104) has the molecular formula C17H16N5NaO6S2 and a molecular weight of 473.47 g/mol. Its IUPAC name is sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate
• PubChem CID: 88628104
• Molecular Formula: C17H16N5NaO6S2
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.04
• IUPAC Name: sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate
• SMILES: CO/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1/C=C/c1ccccc1)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C17H17N5O6S2.Na/c1-28-21-13(11-9-29-17(18)19-11)15(23)20-14-12(22(16(14)24)30(25,26)27)8-7-10-5-3-2-4-6-10;/h2-9,12,14H,1H3,(H2,18,19)(H,20,23)(H,25,26,27);/q;+1/p-1/b8-7+,21-13-;/t12-,14+;/m0./s1
• InChIKey: LSYUVUOPLRMTFL-ZWWMVQPESA-M
• XLogP: -3.05
• TPSA: 167.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	-3.05
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate?

The IUPAC name of sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate (CID 88628104) is sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate.

What is the SMILES notation for sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate?

The canonical SMILES for sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate is CO/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1/C=C/c1ccccc1)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate?

The InChIKey is LSYUVUOPLRMTFL-ZWWMVQPESA-M. The full InChI is InChI=1S/C17H17N5O6S2.Na/c1-28-21-13(11-9-29-17(18)19-11)15(23)20-14-12(22(16(14)24)30(25,26)27)8-7-10-5-3-2-4-6-10;/h2-9,12,14H,1H3,(H2,18,19)(H,20,23)(H,25,26,27);/q;+1/p-1/b8-7+,21-13-;/t12-,14+;/m0./s1.

What are the key properties of sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate?

sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate has a molecular weight of 473.47 g/mol, XLogP of -3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-sulfonate is sourced from PubChem (CID 88628104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).