tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate

C28H35FN4O5S — CID 122529467

About tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 122529467) has the molecular formula C28H35FN4O5S and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 122529467
• Molecular Formula: C28H35FN4O5S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.23
• IUPAC Name: tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(O)(O)N1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H35FN4O5S/c1-18-22-15-19(23-17-30-24-16-20(29)6-7-21(23)24)5-8-25(22)39(36,37)33(18)10-9-26(34)31-11-13-32(14-12-31)27(35)38-28(2,3)4/h5-8,15-18,30,36-37H,9-14H2,1-4H3
• InChIKey: GVSIIZZDSBZXGD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 109.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate (CID 122529467) is tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate is CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(O)(O)N1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is GVSIIZZDSBZXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O5S/c1-18-22-15-19(23-17-30-24-16-20(29)6-7-21(23)24)5-8-25(22)39(36,37)33(18)10-9-26(34)31-11-13-32(14-12-31)27(35)38-28(2,3)4/h5-8,15-18,30,36-37H,9-14H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 5.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 122529467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).