[(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate

C26H22FN3O4S2 — CID 87519315

About [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate

[(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate (PubChem CID 87519315) has the molecular formula C26H22FN3O4S2 and a molecular weight of 523.61 g/mol. Its IUPAC name is [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate
• PubChem CID: 87519315
• Molecular Formula: C26H22FN3O4S2
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.10
• IUPAC Name: [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate
• SMILES: CC1(C)SCN(C(=O)c2ccc(-c3ccc(Nc4nc5ccc(F)cc5s4)cc3)cc2)[C@@H]1OC(=O)O
• InChI: InChI=1S/C26H22FN3O4S2/c1-26(2)23(34-25(32)33)30(14-35-26)22(31)17-5-3-15(4-6-17)16-7-10-19(11-8-16)28-24-29-20-12-9-18(27)13-21(20)36-24/h3-13,23H,14H2,1-2H3,(H,28,29)(H,32,33)/t23-/m1/s1
• InChIKey: UTNLJVGISAYYBQ-HSZRJFAPSA-N
• XLogP: 6.79
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate?

The IUPAC name of [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate (CID 87519315) is [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate.

What is the SMILES notation for [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate?

The canonical SMILES for [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate is CC1(C)SCN(C(=O)c2ccc(-c3ccc(Nc4nc5ccc(F)cc5s4)cc3)cc2)[C@@H]1OC(=O)O.

What is the InChIKey of [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate?

The InChIKey is UTNLJVGISAYYBQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22FN3O4S2/c1-26(2)23(34-25(32)33)30(14-35-26)22(31)17-5-3-15(4-6-17)16-7-10-19(11-8-16)28-24-29-20-12-9-18(27)13-21(20)36-24/h3-13,23H,14H2,1-2H3,(H,28,29)(H,32,33)/t23-/m1/s1.

What are the key properties of [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate?

[(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate has a molecular weight of 523.61 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 87519315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).