sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate

C12H15ClN5NaO7S2 — CID 88659659

About sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate

sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate (PubChem CID 88659659) has the molecular formula C12H15ClN5NaO7S2 and a molecular weight of 463.86 g/mol. Its IUPAC name is sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate
• PubChem CID: 88659659
• Molecular Formula: C12H15ClN5NaO7S2
• Molecular Weight: 463.86 g/mol
• Exact Mass: 463.00
• IUPAC Name: sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate
• SMILES: CO/N=C(\C(=O)N[C@H]1C[N+]([O-])(S(=O)(=O)[O-])[C@H]1C)c1csc(NC(=O)CCl)n1.[Na+]
• InChI: InChI=1S/C12H16ClN5O7S2.Na/c1-6-7(4-18(6,21)27(22,23)24)14-11(20)10(17-25-2)8-5-26-12(15-8)16-9(19)3-13;/h5-7H,3-4H2,1-2H3,(H,14,20)(H,15,16,19)(H,22,23,24);/q;+1/p-1/b17-10-;/t6-,7-,18?;/m0./s1
• InChIKey: FSTINCSJTXLORS-CJIHTPRHSA-M
• XLogP: -3.66
• TPSA: 172.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.86
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate?

The IUPAC name of sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate (CID 88659659) is sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate.

What is the SMILES notation for sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate?

The canonical SMILES for sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate is CO/N=C(\C(=O)N[C@H]1C[N+]([O-])(S(=O)(=O)[O-])[C@H]1C)c1csc(NC(=O)CCl)n1.[Na+].

What is the InChIKey of sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate?

The InChIKey is FSTINCSJTXLORS-CJIHTPRHSA-M. The full InChI is InChI=1S/C12H16ClN5O7S2.Na/c1-6-7(4-18(6,21)27(22,23)24)14-11(20)10(17-25-2)8-5-26-12(15-8)16-9(19)3-13;/h5-7H,3-4H2,1-2H3,(H,14,20)(H,15,16,19)(H,22,23,24);/q;+1/p-1/b17-10-;/t6-,7-,18?;/m0./s1.

What are the key properties of sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate?

sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate has a molecular weight of 463.86 g/mol, XLogP of -3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methyl-1-oxidoazetidin-1-ium-1-sulfonate is sourced from PubChem (CID 88659659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).