(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide

C13H16ClN5O5S2 — CID 88627534

About (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide

(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide (PubChem CID 88627534) has the molecular formula C13H16ClN5O5S2 and a molecular weight of 421.89 g/mol. Its IUPAC name is (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide
• PubChem CID: 88627534
• Molecular Formula: C13H16ClN5O5S2
• Molecular Weight: 421.89 g/mol
• Exact Mass: 421.03
• IUPAC Name: (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide
• SMILES: CO/N=C(\C(=O)N[C@]1(OC)C(=O)N[C@@H]1SC)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C13H16ClN5O5S2/c1-23-13(10(22)17-11(13)25-3)18-9(21)8(19-24-2)6-5-26-12(15-6)16-7(20)4-14/h5,11H,4H2,1-3H3,(H,17,22)(H,18,21)(H,15,16,20)/b19-8-/t11-,13+/m1/s1
• InChIKey: LFVKKOXVZVZRCO-QCYGPRPMSA-N
• XLogP: -0.05
• TPSA: 131.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.89
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': 'het-C-het_not_in_ring', '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)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide?

The IUPAC name of (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide (CID 88627534) is (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide.

What is the SMILES notation for (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide?

The canonical SMILES for (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide is CO/N=C(\C(=O)N[C@]1(OC)C(=O)N[C@@H]1SC)c1csc(NC(=O)CCl)n1.

What is the InChIKey of (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide?

The InChIKey is LFVKKOXVZVZRCO-QCYGPRPMSA-N. The full InChI is InChI=1S/C13H16ClN5O5S2/c1-23-13(10(22)17-11(13)25-3)18-9(21)8(19-24-2)6-5-26-12(15-6)16-7(20)4-14/h5,11H,4H2,1-3H3,(H,17,22)(H,18,21)(H,15,16,20)/b19-8-/t11-,13+/m1/s1.

What are the key properties of (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide?

(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide has a molecular weight of 421.89 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 (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2R,3S)-3-methoxy-2-methylsulfanyl-4-oxoazetidin-3-yl]acetamide is sourced from PubChem (CID 88627534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).