benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate

C24H20ClN3O6S — CID 173359253

About benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate

benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate (PubChem CID 173359253) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate.

Molecular Properties

• Compound Name: benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate
• PubChem CID: 173359253
• Molecular Formula: C24H20ClN3O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.08
• IUPAC Name: benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate
• SMILES: C=C(ON=C(C(=O)OC)c1csc(NC(=O)CCl)n1)C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H20ClN3O6S/c1-15(22(30)33-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17)34-28-20(23(31)32-2)18-14-35-24(26-18)27-19(29)13-25/h3-12,14,21H,1,13H2,2H3,(H,26,27,29)
• InChIKey: ONPQHIUGFSOXJI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 116.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate?

The IUPAC name of benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate (CID 173359253) is benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate.

What is the SMILES notation for benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate?

The canonical SMILES for benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate is C=C(ON=C(C(=O)OC)c1csc(NC(=O)CCl)n1)C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate?

The InChIKey is ONPQHIUGFSOXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6S/c1-15(22(30)33-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17)34-28-20(23(31)32-2)18-14-35-24(26-18)27-19(29)13-25/h3-12,14,21H,1,13H2,2H3,(H,26,27,29).

What are the key properties of benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate?

benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate has a molecular weight of 513.96 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate is sourced from PubChem (CID 173359253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).