4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile

C34H39Br2F2N9O2S2 — CID 54059681

IUPAC4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile
SMILESC=NC1(/N=N/C2(C#N)CCCCC2)CCCCC1.Cc1nsc2cc(F)c(N)c(Br)c12.Cc1nsc2cc(F)c(N)cc12.O=C1CCC(=O)N1Br
InChIInChI=1S/C14H22N4.C8H6BrFN2S.C8H7FN2S.C4H4BrNO2/c1-16-14(10-6-3-7-11-14)18-17-13(12-15)8-4-2-5-9-13;1-3-6-5(13-12-3)2-4(10)8(11)7(6)9;1-4-5-2-7(10)6(9)3-8(5)12-11-4;5-6-3(7)1-2-4(6)8/h1-11H2;2H,11H2,1H3;2-3H,10H2,1H3;1-2H2/b18-17+;;;
InChIKeyLYTZGTCMNUISQM-GLCFPVLVSA-N
MW867.68 g/mol
LogP9.89
Rot. Bonds3

About 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile

4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile (PubChem CID 54059681) has the molecular formula C34H39Br2F2N9O2S2 and a molecular weight of 867.68 g/mol. Its IUPAC name is 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile
PubChem CID54059681
Molecular FormulaC34H39Br2F2N9O2S2
Molecular Weight867.68 g/mol
Exact Mass865.10
IUPAC Name4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile
SMILESC=NC1(/N=N/C2(C#N)CCCCC2)CCCCC1.Cc1nsc2cc(F)c(N)c(Br)c12.Cc1nsc2cc(F)c(N)cc12.O=C1CCC(=O)N1Br
InChIInChI=1S/C14H22N4.C8H6BrFN2S.C8H7FN2S.C4H4BrNO2/c1-16-14(10-6-3-7-11-14)18-17-13(12-15)8-4-2-5-9-13;1-3-6-5(13-12-3)2-4(10)8(11)7(6)9;1-4-5-2-7(10)6(9)3-8(5)12-11-4;5-6-3(7)1-2-4(6)8/h1-11H2;2H,11H2,1H3;2-3H,10H2,1H3;1-2H2/b18-17+;;;
InChIKeyLYTZGTCMNUISQM-GLCFPVLVSA-N
XLogP9.89
TPSA176.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.68
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile (CID 54059681) is 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile is C=NC1(/N=N/C2(C#N)CCCCC2)CCCCC1.Cc1nsc2cc(F)c(N)c(Br)c12.Cc1nsc2cc(F)c(N)cc12.O=C1CCC(=O)N1Br.
What is the InChIKey of 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile?
The InChIKey is LYTZGTCMNUISQM-GLCFPVLVSA-N. The full InChI is InChI=1S/C14H22N4.C8H6BrFN2S.C8H7FN2S.C4H4BrNO2/c1-16-14(10-6-3-7-11-14)18-17-13(12-15)8-4-2-5-9-13;1-3-6-5(13-12-3)2-4(10)8(11)7(6)9;1-4-5-2-7(10)6(9)3-8(5)12-11-4;5-6-3(7)1-2-4(6)8/h1-11H2;2H,11H2,1H3;2-3H,10H2,1H3;1-2H2/b18-17+;;;.
What are the key properties of 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile?
4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile has a molecular weight of 867.68 g/mol, XLogP of 9.89, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 54059681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).