methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate

C15H16ClN5O8S — CID 21244525

About methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate

methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate (PubChem CID 21244525) has the molecular formula C15H16ClN5O8S and a molecular weight of 461.84 g/mol. Its IUPAC name is methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate
• PubChem CID: 21244525
• Molecular Formula: C15H16ClN5O8S
• Molecular Weight: 461.84 g/mol
• Exact Mass: 461.04
• IUPAC Name: methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate
• SMILES: COC(=O)CO/N=C(\C(=O)NC1C(=O)NC1C(=O)OC)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C15H16ClN5O8S/c1-27-8(23)4-29-21-9(6-5-30-15(17-6)18-7(22)3-16)12(24)19-10-11(14(26)28-2)20-13(10)25/h5,10-11H,3-4H2,1-2H3,(H,19,24)(H,20,25)(H,17,18,22)/b21-9-
• InChIKey: YQIBNDQEMDTULD-NKVSQWTQSA-N
• XLogP: -1.63
• TPSA: 174.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.84
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	3
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 methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The IUPAC name of methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate (CID 21244525) is methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate is COC(=O)CO/N=C(\C(=O)NC1C(=O)NC1C(=O)OC)c1csc(NC(=O)CCl)n1.

What is the InChIKey of methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

The InChIKey is YQIBNDQEMDTULD-NKVSQWTQSA-N. The full InChI is InChI=1S/C15H16ClN5O8S/c1-27-8(23)4-29-21-9(6-5-30-15(17-6)18-7(22)3-16)12(24)19-10-11(14(26)28-2)20-13(10)25/h5,10-11H,3-4H2,1-2H3,(H,19,24)(H,20,25)(H,17,18,22)/b21-9-.

What are the key properties of methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate?

methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate has a molecular weight of 461.84 g/mol, XLogP of -1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 21244525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).