methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate

C26H19FN4O3S2 — CID 75164651

About methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate

methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate (PubChem CID 75164651) has the molecular formula C26H19FN4O3S2 and a molecular weight of 518.60 g/mol. Its IUPAC name is methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate
• PubChem CID: 75164651
• Molecular Formula: C26H19FN4O3S2
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.09
• IUPAC Name: methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate
• SMILES: COC(=O)C(NC(=S)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1)c1ccccc1
• InChI: InChI=1S/C26H19FN4O3S2/c1-33-25(32)23(16-5-3-2-4-6-16)30-24(35)21-14-20(31-34-21)15-7-10-18(11-8-15)28-26-29-19-12-9-17(27)13-22(19)36-26/h2-14,23H,1H3,(H,28,29)(H,30,35)
• InChIKey: SULOSOUPAZIKNN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate?

The IUPAC name of methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate (CID 75164651) is methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate.

What is the SMILES notation for methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate?

The canonical SMILES for methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate is COC(=O)C(NC(=S)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1)c1ccccc1.

What is the InChIKey of methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate?

The InChIKey is SULOSOUPAZIKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3S2/c1-33-25(32)23(16-5-3-2-4-6-16)30-24(35)21-14-20(31-34-21)15-7-10-18(11-8-15)28-26-29-19-12-9-17(27)13-22(19)36-26/h2-14,23H,1H3,(H,28,29)(H,30,35).

What are the key properties of methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate?

methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate has a molecular weight of 518.60 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate is sourced from PubChem (CID 75164651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).