benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C29H26ClN5O9S — CID 173385429

About benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 173385429) has the molecular formula C29H26ClN5O9S and a molecular weight of 656.07 g/mol. Its IUPAC name is benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• PubChem CID: 173385429
• Molecular Formula: C29H26ClN5O9S
• Molecular Weight: 656.07 g/mol
• Exact Mass: 655.11
• IUPAC Name: benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• SMILES: CON=C(C(=O)NC1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C29H26ClN5O9S/c1-41-34-23(20-16-45-28(32-20)33-21(36)14-30)25(38)31-19-15-42-35(26(19)39)29(13-12-22(37)44-29)27(40)43-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19,24H,12-15H2,1H3,(H,31,38)(H,32,33,36)
• InChIKey: SLACORKDFNXRHC-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 174.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.07
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The IUPAC name of benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 173385429) is benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

What is the SMILES notation for benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The canonical SMILES for benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is CON=C(C(=O)NC1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O)c1csc(NC(=O)CCl)n1.

What is the InChIKey of benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The InChIKey is SLACORKDFNXRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O9S/c1-41-34-23(20-16-45-28(32-20)33-21(36)14-30)25(38)31-19-15-42-35(26(19)39)29(13-12-22(37)44-29)27(40)43-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19,24H,12-15H2,1H3,(H,31,38)(H,32,33,36).

What are the key properties of benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 656.07 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 2-[4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 173385429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).