[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate

C15H18ClN5O6S — CID 54150686

About [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate

[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate (PubChem CID 54150686) has the molecular formula C15H18ClN5O6S and a molecular weight of 431.86 g/mol. Its IUPAC name is [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 54150686
• Molecular Formula: C15H18ClN5O6S
• Molecular Weight: 431.86 g/mol
• Exact Mass: 431.07
• IUPAC Name: [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate
• SMILES: CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C(=NOC(C)C)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C15H18ClN5O6S/c1-6(2)27-21-10(8-5-28-15(17-8)18-9(23)4-16)12(24)19-11-13(25)20-14(11)26-7(3)22/h5-6,11,14H,4H2,1-3H3,(H,19,24)(H,20,25)(H,17,18,23)/t11-,14+/m1/s1
• InChIKey: OHNGCWLERYAKFP-RISCZKNCSA-N
• XLogP: -0.05
• TPSA: 148.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.86
LogP ≤ 5	-0.05
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate (CID 54150686) is [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate is CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C(=NOC(C)C)c1csc(NC(=O)CCl)n1.

What is the InChIKey of [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate?

The InChIKey is OHNGCWLERYAKFP-RISCZKNCSA-N. The full InChI is InChI=1S/C15H18ClN5O6S/c1-6(2)27-21-10(8-5-28-15(17-8)18-9(23)4-16)12(24)19-11-13(25)20-14(11)26-7(3)22/h5-6,11,14H,4H2,1-3H3,(H,19,24)(H,20,25)(H,17,18,23)/t11-,14+/m1/s1.

What are the key properties of [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate?

[(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate has a molecular weight of 431.86 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 54150686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).