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

C28H23FN4O3S2 — CID 87367772

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

2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid (PubChem CID 87367772) has the molecular formula C28H23FN4O3S2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid
• PubChem CID: 87367772
• Molecular Formula: C28H23FN4O3S2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=S)c1c(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)noc1-c1ccccc1)C(=O)O
• InChI: InChI=1S/C28H23FN4O3S2/c1-15(2)23(27(34)35)32-26(37)22-24(33-36-25(22)17-6-4-3-5-7-17)16-8-11-19(12-9-16)30-28-31-20-13-10-18(29)14-21(20)38-28/h3-15,23H,1-2H3,(H,30,31)(H,32,37)(H,34,35)
• InChIKey: JHOOWBKPLBFOPE-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 100.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.88
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]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid (CID 87367772) is 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=S)c1c(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)noc1-c1ccccc1)C(=O)O.

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

The InChIKey is JHOOWBKPLBFOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3S2/c1-15(2)23(27(34)35)32-26(37)22-24(33-36-25(22)17-6-4-3-5-7-17)16-8-11-19(12-9-16)30-28-31-20-13-10-18(29)14-21(20)38-28/h3-15,23H,1-2H3,(H,30,31)(H,32,37)(H,34,35).

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

2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid has a molecular weight of 546.65 g/mol, XLogP of 6.88, 8 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]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 87367772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).