tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate

C21H21FN2O5S — CID 118382698

IUPACtert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
SMILESCN1C(=O)c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S1(O)O
InChIInChI=1S/C21H21FN2O5S/c1-21(2,3)29-20(26)24-11-16(14-7-6-13(22)10-17(14)24)12-5-8-18-15(9-12)19(25)23(4)30(18,27)28/h5-11,27-28H,1-4H3
InChIKeyCKLUNIRDGDDBGI-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.34
Rot. Bonds1

About tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate

tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate (PubChem CID 118382698) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
PubChem CID118382698
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Nametert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
SMILESCN1C(=O)c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S1(O)O
InChIInChI=1S/C21H21FN2O5S/c1-21(2,3)29-20(26)24-11-16(14-7-6-13(22)10-17(14)24)12-5-8-18-15(9-12)19(25)23(4)30(18,27)28/h5-11,27-28H,1-4H3
InChIKeyCKLUNIRDGDDBGI-UHFFFAOYSA-N
XLogP5.34
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-fluoro-3-(1,1,3-trioxo-1,2-benzothiazol-5-yl)indole-1-carboxylate
CID 118382378
tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 122529608
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
tert-butyl 3-[2-tert-butyl-1,1-dihydroxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529325
tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
CID 122529569
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
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
CID 135285789
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate
CID 123498192
tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate
CID 118382496
tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate
CID 135285780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate (CID 118382698) is tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate is CN1C(=O)c2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2S1(O)O.
What is the InChIKey of tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate?
The InChIKey is CKLUNIRDGDDBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-21(2,3)29-20(26)24-11-16(14-7-6-13(22)10-17(14)24)12-5-8-18-15(9-12)19(25)23(4)30(18,27)28/h5-11,27-28H,1-4H3.
What are the key properties of tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate?
tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 5.34, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 118382698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).