deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole

C263H343F16N39S22 — CID 165106574

IUPACdeuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1nc2c(F)c(F)c(F)c(F)c2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cncnc2s1.CC(C)c1nc2nccnc2s1.CC(C)c1nc2ncncc2s1.CF.CF.CF.CF.CF.CF.Cc1c(C)c(C(F)(F)F)c2sc(C(C)C)nc2c1C(F)(F)F.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]c1c([2H])c([2H])c2sc(C(C)C)nc2c1[2H].[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]c1c([N+]#[C-])c(C#N)c2sc(C(C)C)nc2c1C#N
InChIInChI=1S/C14H13F6NS.C14H7N5S.C10H7F4NS.15C10H11NS.C9H10N2S.3C8H9N3S.6C2H3N.9C2H6.6CH3F.6CH4/c1-5(2)12-21-10-8(13(15,16)17)6(3)7(4)9(11(10)22-12)14(18,19)20;1-7(2)14-19-12-8(5-15)10(17-3)11(18-4)9(6-16)13(12)20-14;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;15*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)8-11-7-6(12-8)3-9-4-10-7;1-5(2)7-11-6-3-9-4-10-8(6)12-7;1-5(2)7-11-6-8(12-7)10-4-3-9-6;6*1-3-2;15*1-2;;;;;;/h5H,1-4H3;7H,1-2H3;3H,1-2H3;15*3-7H,1-2H3;3-6H,1-2H3;3*3-5H,1-2H3;6*1H3;9*1-2H3;6*1H3;6*1H4/i;;;3D,4D,5D,6D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*1D
InChIKeyZFTFTEBLPWODST-NKTRITSGSA-N
MW5070.41 g/mol
LogP94.83
Rot. Bonds22

About deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole

deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole (PubChem CID 165106574) has the molecular formula C263H343F16N39S22 and a molecular weight of 5070.41 g/mol. Its IUPAC name is deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Namedeuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole
PubChem CID165106574
Molecular FormulaC263H343F16N39S22
Molecular Weight5070.41 g/mol
Exact Mass5065.23
IUPAC Namedeuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1nc2c(F)c(F)c(F)c(F)c2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cncnc2s1.CC(C)c1nc2nccnc2s1.CC(C)c1nc2ncncc2s1.CF.CF.CF.CF.CF.CF.Cc1c(C)c(C(F)(F)F)c2sc(C(C)C)nc2c1C(F)(F)F.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]c1c([2H])c([2H])c2sc(C(C)C)nc2c1[2H].[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]c1c([N+]#[C-])c(C#N)c2sc(C(C)C)nc2c1C#N
InChIInChI=1S/C14H13F6NS.C14H7N5S.C10H7F4NS.15C10H11NS.C9H10N2S.3C8H9N3S.6C2H3N.9C2H6.6CH3F.6CH4/c1-5(2)12-21-10-8(13(15,16)17)6(3)7(4)9(11(10)22-12)14(18,19)20;1-7(2)14-19-12-8(5-15)10(17-3)11(18-4)9(6-16)13(12)20-14;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;15*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)8-11-7-6(12-8)3-9-4-10-7;1-5(2)7-11-6-3-9-4-10-8(6)12-7;1-5(2)7-11-6-8(12-7)10-4-3-9-6;6*1-3-2;15*1-2;;;;;;/h5H,1-4H3;7H,1-2H3;3H,1-2H3;15*3-7H,1-2H3;3-6H,1-2H3;3*3-5H,1-2H3;6*1H3;9*1-2H3;6*1H3;6*1H4/i;;;3D,4D,5D,6D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*1D
InChIKeyZFTFTEBLPWODST-NKTRITSGSA-N
XLogP94.83
TPSA456.27 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds22
Heavy Atoms340
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005070.41
LogP ≤ 594.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Analyze deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole with MolForge

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Related Compounds

12-[3-([1]Benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole;2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-(fluoromethyl)-6-(trifluoromethyl)phenyl]benzonitrile;12-[2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]-3-(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]-11-methylindolo[2,3-a]carbazole;12-[2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;3-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile;3-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 159427920
2,6-Bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;4-(2-cyano-6-methylphenyl)-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile;4-(2-cyano-6-methylphenyl)-2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile;4-(2-cyano-6-methylphenyl)-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile;4-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 160568908
2,6-Bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(11-methylindolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 161454266
1,1-difluoroethylbenzene;1,1-difluoroethylbenzene;2-(1,1-difluoroethyl)-4-methyl-1-(trifluoromethyl)benzene;3,5-dimethylbenzene-4-ide-1-carbonitrile;1,2-dimethyl-4,5-bis(trifluoromethyl)benzene;3,7-dimethylimidazo[4,5-f]benzimidazole;5,6-dimethyl-1,10-phenanthroline;1,2-dimethyl-4-(trifluoromethyl)benzene-6-ide;2-ethynyl-4-methylbenzonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;3-methyl-8H-1,7-naphthyridin-8-ide;6-methylphenanthridine;2-methylphenanthro[9,10-d]imidazol-1-ide;9-methylpyrido[2,3-b]indole;3-methylquinoline;2-methyl-5H-quinolin-5-ide;methylsulfonylbenzene;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tungsten
CID 162093370
2,5-dimethyl-N-(7-pyridin-4-yl-1,6-naphthyridin-5-yl)-1,3-benzothiazol-6-amine;2-ethyl-N-(7-pyridin-4-yl-1,6-naphthyridin-5-yl)-1,3-benzothiazol-6-amine;N-(4-fluoro-2-methyl-1H-inden-5-yl)-7-pyridin-4-yl-1,6-naphthyridin-5-amine;N-(7-phenyl-1,6-naphthyridin-5-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-amine;7-phenyl-N-[2-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-7-yl]-1,6-naphthyridin-5-amine
CID 164947162
8-[3-[9-(2,6-Diphenylpyrimidin-4-yl)carbazol-2-yl]carbazol-9-yl]-6-[9-(2,6-diphenylpyrimidin-4-yl)-7-[9-(5-phenylpyrimido[5,4-b]indol-8-yl)carbazol-3-yl]carbazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
CID 129253531
8-[2-[9-(2,6-Diphenylpyrimidin-4-yl)-6-[7-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-(5-phenylpyrido[3,2-b]indol-8-yl)carbazol-2-yl]carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 129253564
11-Dibenzothiophen-3-yl-25-(1-naphthalen-1-ylbenzimidazol-5-yl)-15-thia-11,23,25-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene
CID 130398045
3-[7-[3,24-Bis(2-phenylquinazolin-4-yl)-3,6,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaen-13-yl]-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-4-yl]benzonitrile
CID 134361564
3-(4,6-Diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene
CID 134361626
14-(1-Phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 137458840
9-[3-[3-(1,3-Benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile
CID 139455037

Frequently Asked Questions

What is the IUPAC name of deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole?
The IUPAC name of deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole (CID 165106574) is deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1nc2c(F)c(F)c(F)c(F)c2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cncnc2s1.CC(C)c1nc2nccnc2s1.CC(C)c1nc2ncncc2s1.CF.CF.CF.CF.CF.CF.Cc1c(C)c(C(F)(F)F)c2sc(C(C)C)nc2c1C(F)(F)F.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]c1c([2H])c([2H])c2sc(C(C)C)nc2c1[2H].[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]C.[C-]#[N+]c1c([N+]#[C-])c(C#N)c2sc(C(C)C)nc2c1C#N.
What is the InChIKey of deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole?
The InChIKey is ZFTFTEBLPWODST-NKTRITSGSA-N. The full InChI is InChI=1S/C14H13F6NS.C14H7N5S.C10H7F4NS.15C10H11NS.C9H10N2S.3C8H9N3S.6C2H3N.9C2H6.6CH3F.6CH4/c1-5(2)12-21-10-8(13(15,16)17)6(3)7(4)9(11(10)22-12)14(18,19)20;1-7(2)14-19-12-8(5-15)10(17-3)11(18-4)9(6-16)13(12)20-14;1-3(2)10-15-8-6(13)4(11)5(12)7(14)9(8)16-10;15*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)8-11-7-6(12-8)3-9-4-10-7;1-5(2)7-11-6-3-9-4-10-8(6)12-7;1-5(2)7-11-6-8(12-7)10-4-3-9-6;6*1-3-2;15*1-2;;;;;;/h5H,1-4H3;7H,1-2H3;3H,1-2H3;15*3-7H,1-2H3;3-6H,1-2H3;3*3-5H,1-2H3;6*1H3;9*1-2H3;6*1H3;6*1H4/i;;;3D,4D,5D,6D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*1D.
What are the key properties of deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole?
deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole has a molecular weight of 5070.41 g/mol, XLogP of 94.83, 22 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethane;5,6-diisocyano-2-propan-2-yl-1,3-benzothiazole-4,7-dicarbonitrile;5,6-dimethyl-2-propan-2-yl-4,7-bis(trifluoromethyl)-1,3-benzothiazole;ethane;fluoromethane;isocyanomethane;tetradecakis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine;4,5,6,7-tetradeuterio-2-propan-2-yl-1,3-benzothiazole;4,5,6,7-tetrafluoro-2-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 165106574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).