sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride

C12H14ClFN5NaO7S2 — CID 173430682

About sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride

sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride (PubChem CID 173430682) has the molecular formula C12H14ClFN5NaO7S2 and a molecular weight of 481.85 g/mol. Its IUPAC name is sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride.

Molecular Properties

• Compound Name: sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride
• PubChem CID: 173430682
• Molecular Formula: C12H14ClFN5NaO7S2
• Molecular Weight: 481.85 g/mol
• Exact Mass: 480.99
• IUPAC Name: sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride
• SMILES: CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1CF)c1csc(NC(=O)CCl)n1.[H-].[Na+]
• InChI: InChI=1S/C12H13ClFN5O7S2.Na.H/c1-26-18-8(5-4-27-12(15-5)16-7(20)2-13)10(21)17-9-6(3-14)19(11(9)22)28(23,24)25;;/h4,6,9H,2-3H2,1H3,(H,17,21)(H,15,16,20)(H,23,24,25);;/q;+1;-1/b18-8-
• InChIKey: JOTDBPZRJFNNGX-OHUGTHHSSA-N
• XLogP: -3.74
• TPSA: 167.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.85
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride?

The IUPAC name of sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride (CID 173430682) is sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride.

What is the SMILES notation for sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride?

The canonical SMILES for sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride is CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1CF)c1csc(NC(=O)CCl)n1.[H-].[Na+].

What is the InChIKey of sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride?

The InChIKey is JOTDBPZRJFNNGX-OHUGTHHSSA-N. The full InChI is InChI=1S/C12H13ClFN5O7S2.Na.H/c1-26-18-8(5-4-27-12(15-5)16-7(20)2-13)10(21)17-9-6(3-14)19(11(9)22)28(23,24)25;;/h4,6,9H,2-3H2,1H3,(H,17,21)(H,15,16,20)(H,23,24,25);;/q;+1;-1/b18-8-;;.

What are the key properties of sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride?

sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride has a molecular weight of 481.85 g/mol, XLogP of -3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride is sourced from PubChem (CID 173430682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).