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

C27H31F4N3O5S — CID 122529325

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)C(CNC(=O)C(F)(F)F)N(C(C)(C)C)S3(O)O)c2ccc(F)cc21
InChIInChI=1S/C27H31F4N3O5S/c1-25(2,3)34-21(13-32-23(35)27(29,30)31)18-11-15(7-10-22(18)40(34,37)38)19-14-33(24(36)39-26(4,5)6)20-12-16(28)8-9-17(19)20/h7-12,14,21,37-38H,13H2,1-6H3,(H,32,35)
InChIKeyCAQWHFYMEVYESN-UHFFFAOYSA-N
MW585.62 g/mol
LogP7.09
Rot. Bonds3

About 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

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 (PubChem CID 122529325) has the molecular formula C27H31F4N3O5S and a molecular weight of 585.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122529325
Molecular FormulaC27H31F4N3O5S
Molecular Weight585.62 g/mol
Exact Mass585.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)C(CNC(=O)C(F)(F)F)N(C(C)(C)C)S3(O)O)c2ccc(F)cc21
InChIInChI=1S/C27H31F4N3O5S/c1-25(2,3)34-21(13-32-23(35)27(29,30)31)18-11-15(7-10-22(18)40(34,37)38)19-14-33(24(36)39-26(4,5)6)20-12-16(28)8-9-17(19)20/h7-12,14,21,37-38H,13H2,1-6H3,(H,32,35)
InChIKeyCAQWHFYMEVYESN-UHFFFAOYSA-N
XLogP7.09
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 118382698
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-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529425
tert-butyl 6-fluoro-3-(1,1,3-trioxo-1,2-benzothiazol-5-yl)indole-1-carboxylate
CID 118382378
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 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
CID 135285789
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)C(CNC(=O)C(F)(F)F)N(C(C)(C)C)S3(O)O)c2ccc(F)cc21.
What is the InChIKey of 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?
The InChIKey is CAQWHFYMEVYESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N3O5S/c1-25(2,3)34-21(13-32-23(35)27(29,30)31)18-11-15(7-10-22(18)40(34,37)38)19-14-33(24(36)39-26(4,5)6)20-12-16(28)8-9-17(19)20/h7-12,14,21,37-38H,13H2,1-6H3,(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 585.62 g/mol, XLogP of 7.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122529325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).