ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate

C16H20ClN5O7S2 — CID 150140515

About ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate

ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate (PubChem CID 150140515) has the molecular formula C16H20ClN5O7S2 and a molecular weight of 493.95 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate
• PubChem CID: 150140515
• Molecular Formula: C16H20ClN5O7S2
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.05
• IUPAC Name: ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate
• SMILES: CCOC(=O)[C@@]1(SC)[C@@H](NC(=O)C(=NOC)c2csc(NC(=O)CCl)n2)C(=O)N1OC
• InChI: InChI=1S/C16H20ClN5O7S2/c1-5-29-14(26)16(30-4)11(13(25)22(16)28-3)20-12(24)10(21-27-2)8-7-31-15(18-8)19-9(23)6-17/h7,11H,5-6H2,1-4H3,(H,20,24)(H,18,19,23)/t11-,16-/m0/s1
• InChIKey: FDEKPOVLLPZVPF-ZBEGNZNMSA-N
• XLogP: 0.18
• TPSA: 148.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate?

The IUPAC name of ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate (CID 150140515) is ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@]1(SC)[C@@H](NC(=O)C(=NOC)c2csc(NC(=O)CCl)n2)C(=O)N1OC.

What is the InChIKey of ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate?

The InChIKey is FDEKPOVLLPZVPF-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H20ClN5O7S2/c1-5-29-14(26)16(30-4)11(13(25)22(16)28-3)20-12(24)10(21-27-2)8-7-31-15(18-8)19-9(23)6-17/h7,11H,5-6H2,1-4H3,(H,20,24)(H,18,19,23)/t11-,16-/m0/s1.

What are the key properties of ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate?

ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate has a molecular weight of 493.95 g/mol, XLogP of 0.18, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 150140515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).