tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate

C25H28FN3O5S — CID 122529425

About tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate

tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate (PubChem CID 122529425) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
• PubChem CID: 122529425
• Molecular Formula: C25H28FN3O5S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.17
• IUPAC Name: tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
• SMILES: CC1c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S(O)(O)N1C1CNC(=O)C1
• InChI: InChI=1S/C25H28FN3O5S/c1-14-19-9-15(5-8-22(19)35(32,33)29(14)17-11-23(30)27-12-17)20-13-28(24(31)34-25(2,3)4)21-10-16(26)6-7-18(20)21/h5-10,13-14,17,32-33H,11-12H2,1-4H3,(H,27,30)
• InChIKey: RWRFONNBQPVQPA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 104.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate?

The IUPAC name of tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate (CID 122529425) is tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate is CC1c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S(O)(O)N1C1CNC(=O)C1.

What is the InChIKey of tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate?

The InChIKey is RWRFONNBQPVQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-14-19-9-15(5-8-22(19)35(32,33)29(14)17-11-23(30)27-12-17)20-13-28(24(31)34-25(2,3)4)21-10-16(26)6-7-18(20)21/h5-10,13-14,17,32-33H,11-12H2,1-4H3,(H,27,30).

What are the key properties of tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate?

tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 5.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 122529425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).