2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide

C13H15ClN6O5S2 — CID 56632120

About 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide

2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide (PubChem CID 56632120) has the molecular formula C13H15ClN6O5S2 and a molecular weight of 434.89 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide
• PubChem CID: 56632120
• Molecular Formula: C13H15ClN6O5S2
• Molecular Weight: 434.89 g/mol
• Exact Mass: 434.02
• IUPAC Name: 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide
• SMILES: NC(=O)CS[C@@H]1NC(=O)[C@H]1NC(=O)C=NOCc1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C13H15ClN6O5S2/c14-1-8(22)19-13-17-6(4-27-13)3-25-16-2-9(23)18-10-11(24)20-12(10)26-5-7(15)21/h2,4,10,12H,1,3,5H2,(H2,15,21)(H,18,23)(H,20,24)(H,17,19,22)/t10-,12+/m1/s1
• InChIKey: WBOKFHYCVXPVEI-PWSUYJOCSA-N
• XLogP: -1.02
• TPSA: 164.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.89
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	4
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 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide?

The IUPAC name of 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide (CID 56632120) is 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide.

What is the SMILES notation for 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide?

The canonical SMILES for 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide is NC(=O)CS[C@@H]1NC(=O)[C@H]1NC(=O)C=NOCc1csc(NC(=O)CCl)n1.

What is the InChIKey of 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide?

The InChIKey is WBOKFHYCVXPVEI-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H15ClN6O5S2/c14-1-8(22)19-13-17-6(4-27-13)3-25-16-2-9(23)18-10-11(24)20-12(10)26-5-7(15)21/h2,4,10,12H,1,3,5H2,(H2,15,21)(H,18,23)(H,20,24)(H,17,19,22)/t10-,12+/m1/s1.

What are the key properties of 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide?

2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide has a molecular weight of 434.89 g/mol, XLogP of -1.02, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 56632120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).