methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate

C15H16ClN5O6S — CID 88628865

About methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate

methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate (PubChem CID 88628865) has the molecular formula C15H16ClN5O6S and a molecular weight of 429.84 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
• PubChem CID: 88628865
• Molecular Formula: C15H16ClN5O6S
• Molecular Weight: 429.84 g/mol
• Exact Mass: 429.05
• IUPAC Name: methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
• SMILES: C=CCO/N=C(/C(=O)N[C@H]1C(=O)N[C@H]1C(=O)OC)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C15H16ClN5O6S/c1-3-4-27-21-9(7-6-28-15(17-7)18-8(22)5-16)12(23)19-10-11(14(25)26-2)20-13(10)24/h3,6,10-11H,1,4-5H2,2H3,(H,19,23)(H,20,24)(H,17,18,22)/b21-9+/t10-,11-/m1/s1
• InChIKey: KKLWIFXHNIGQMH-FRFNHQSMSA-N
• XLogP: -0.62
• TPSA: 148.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.84
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The IUPAC name of methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate (CID 88628865) is methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate is C=CCO/N=C(/C(=O)N[C@H]1C(=O)N[C@H]1C(=O)OC)c1csc(NC(=O)CCl)n1.

What is the InChIKey of methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The InChIKey is KKLWIFXHNIGQMH-FRFNHQSMSA-N. The full InChI is InChI=1S/C15H16ClN5O6S/c1-3-4-27-21-9(7-6-28-15(17-7)18-8(22)5-16)12(23)19-10-11(14(25)26-2)20-13(10)24/h3,6,10-11H,1,4-5H2,2H3,(H,19,23)(H,20,24)(H,17,18,22)/b21-9+/t10-,11-/m1/s1.

What are the key properties of methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate has a molecular weight of 429.84 g/mol, XLogP of -0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 88628865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).