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

C25H17FN4O3S2 — CID 75164652

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

2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid (PubChem CID 75164652) has the molecular formula C25H17FN4O3S2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid
• PubChem CID: 75164652
• Molecular Formula: C25H17FN4O3S2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.07
• IUPAC Name: 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid
• SMILES: O=C(O)C(NC(=S)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1)c1ccccc1
• InChI: InChI=1S/C25H17FN4O3S2/c26-16-8-11-18-21(12-16)35-25(28-18)27-17-9-6-14(7-10-17)19-13-20(33-30-19)23(34)29-22(24(31)32)15-4-2-1-3-5-15/h1-13,22H,(H,27,28)(H,29,34)(H,31,32)
• InChIKey: ZEPKQKJUMKTNNZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 100.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid (CID 75164652) is 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid.

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

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

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

The InChIKey is ZEPKQKJUMKTNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O3S2/c26-16-8-11-18-21(12-16)35-25(28-18)27-17-9-6-14(7-10-17)19-13-20(33-30-19)23(34)29-22(24(31)32)15-4-2-1-3-5-15/h1-13,22H,(H,27,28)(H,29,34)(H,31,32).

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

2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid has a molecular weight of 504.57 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 75164652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).