tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate

C26H31FN2O6S — CID 122529572

About tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate

tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate (PubChem CID 122529572) has the molecular formula C26H31FN2O6S and a molecular weight of 518.61 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
• PubChem CID: 122529572
• Molecular Formula: C26H31FN2O6S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.19
• IUPAC Name: tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)CN(CC2COC(C)(C)O2)S3(O)O)c2ccc(F)cc21
• InChI: InChI=1S/C26H31FN2O6S/c1-25(2,3)35-24(30)29-14-21(20-8-7-18(27)11-22(20)29)16-6-9-23-17(10-16)12-28(36(23,31)32)13-19-15-33-26(4,5)34-19/h6-11,14,19,31-32H,12-13,15H2,1-5H3
• InChIKey: DLERKTBJYKNPBD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 93.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate (CID 122529572) is tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)CN(CC2COC(C)(C)O2)S3(O)O)c2ccc(F)cc21.

What is the InChIKey of tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate?

The InChIKey is DLERKTBJYKNPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O6S/c1-25(2,3)35-24(30)29-14-21(20-8-7-18(27)11-22(20)29)16-6-9-23-17(10-16)12-28(36(23,31)32)13-19-15-33-26(4,5)34-19/h6-11,14,19,31-32H,12-13,15H2,1-5H3.

What are the key properties of tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate?

tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 122529572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).