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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)CN(CC2COC(C)(C)O2)S3(O)O)c2ccc(F)cc21
InChIInChI=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
InChIKeyDLERKTBJYKNPBD-UHFFFAOYSA-N
MW518.61 g/mol
LogP6.22
Rot. Bonds3

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 NameTert-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 CID122529572
Molecular FormulaC26H31FN2O6S
Molecular Weight518.61 g/mol
Exact Mass518.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)CN(CC2COC(C)(C)O2)S3(O)O)c2ccc(F)cc21
InChIInChI=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
InChIKeyDLERKTBJYKNPBD-UHFFFAOYSA-N
XLogP6.22
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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