(2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide

C15H19ClN6O5S2 — CID 88700803

About (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide

(2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide (PubChem CID 88700803) has the molecular formula C15H19ClN6O5S2 and a molecular weight of 462.94 g/mol. Its IUPAC name is (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide.

Molecular Properties

• Compound Name: (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide
• PubChem CID: 88700803
• Molecular Formula: C15H19ClN6O5S2
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.05
• IUPAC Name: (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide
• SMILES: CO/N=C(\C(=O)NC1C(=O)NC1SCCNC(C)=O)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C15H19ClN6O5S2/c1-7(23)17-3-4-28-14-11(13(26)21-14)20-12(25)10(22-27-2)8-6-29-15(18-8)19-9(24)5-16/h6,11,14H,3-5H2,1-2H3,(H,17,23)(H,20,25)(H,21,26)(H,18,19,24)/b22-10-
• InChIKey: UTNKSDJPBOSVBJ-YVNNLAQVSA-N
• XLogP: -0.52
• TPSA: 150.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide?

The IUPAC name of (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide (CID 88700803) is (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide.

What is the SMILES notation for (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide?

The canonical SMILES for (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide is CO/N=C(\C(=O)NC1C(=O)NC1SCCNC(C)=O)c1csc(NC(=O)CCl)n1.

What is the InChIKey of (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide?

The InChIKey is UTNKSDJPBOSVBJ-YVNNLAQVSA-N. The full InChI is InChI=1S/C15H19ClN6O5S2/c1-7(23)17-3-4-28-14-11(13(26)21-14)20-12(25)10(22-27-2)8-6-29-15(18-8)19-9(24)5-16/h6,11,14H,3-5H2,1-2H3,(H,17,23)(H,20,25)(H,21,26)(H,18,19,24)/b22-10-.

What are the key properties of (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide?

(2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide has a molecular weight of 462.94 g/mol, XLogP of -0.52, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[2-(2-acetamidoethylsulfanyl)-4-oxoazetidin-3-yl]-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetamide is sourced from PubChem (CID 88700803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).