benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate

C25H25N5O6S — CID 14379567

About benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate

benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate (PubChem CID 14379567) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate
• PubChem CID: 14379567
• Molecular Formula: C25H25N5O6S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.15
• IUPAC Name: benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate
• SMILES: CC1(C)NOC(=O)[C@H]1NC(=O)/C(=N\OCC(=O)OC(c1ccccc1)c1ccccc1)c1csc(N)n1
• InChI: InChI=1S/C25H25N5O6S/c1-25(2)21(23(33)36-30-25)28-22(32)19(17-14-37-24(26)27-17)29-34-13-18(31)35-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,20-21,30H,13H2,1-2H3,(H2,26,27)(H,28,32)/b29-19-/t21-/m1/s1
• InChIKey: BNPBRCJKDMYMHF-XCTRCNQVSA-N
• XLogP: 2.10
• TPSA: 154.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The IUPAC name of benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate (CID 14379567) is benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate.

What is the SMILES notation for benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The canonical SMILES for benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate is CC1(C)NOC(=O)[C@H]1NC(=O)/C(=N\OCC(=O)OC(c1ccccc1)c1ccccc1)c1csc(N)n1.

What is the InChIKey of benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The InChIKey is BNPBRCJKDMYMHF-XCTRCNQVSA-N. The full InChI is InChI=1S/C25H25N5O6S/c1-25(2)21(23(33)36-30-25)28-22(32)19(17-14-37-24(26)27-17)29-34-13-18(31)35-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,20-21,30H,13H2,1-2H3,(H2,26,27)(H,28,32)/b29-19-/t21-/m1/s1.

What are the key properties of benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate?

benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate has a molecular weight of 523.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-3,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxyacetate is sourced from PubChem (CID 14379567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).