N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol

C62H59Cl2F6N15O4S — CID 159584425

IUPACN'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol
SMILESCCn1c(C=C(O)C(C)(F)F)nc(C#N)c1C#N.CCn1c(C=C(O)C(C)(F)F)nc2cc(Cl)c(Cl)cc21.CN(C)c1ccc(C(N)=Nc2nc3ccccc3s2)cc1.Cn1ccnc1C=C(O)C(C)(F)F.NC(=Nc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C16H16N4S.C14H11N3O.C13H12Cl2F2N2O.C11H10F2N4O.C8H10F2N2O/c1-20(2)12-9-7-11(8-10-12)15(17)19-16-18-13-5-3-4-6-14(13)21-16;15-13(10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)18-14;1-3-19-10-5-8(15)7(14)4-9(10)18-12(19)6-11(20)13(2,16)17;1-3-17-8(6-15)7(5-14)16-10(17)4-9(18)11(2,12)13;1-8(9,10)6(13)5-7-11-3-4-12(7)2/h3-10H,1-2H3,(H2,17,18,19);1-9H,(H2,15,16,17);4-6,20H,3H2,1-2H3;4,18H,3H2,1-2H3;3-5,13H,1-2H3
InChIKeyDSFUWMAZUBSLLN-UHFFFAOYSA-N
MW1295.22 g/mol
LogP15.36
Rot. Bonds13

About N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol

N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol (PubChem CID 159584425) has the molecular formula C62H59Cl2F6N15O4S and a molecular weight of 1295.22 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol
PubChem CID159584425
Molecular FormulaC62H59Cl2F6N15O4S
Molecular Weight1295.22 g/mol
Exact Mass1293.39
IUPAC NameN'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol
SMILESCCn1c(C=C(O)C(C)(F)F)nc(C#N)c1C#N.CCn1c(C=C(O)C(C)(F)F)nc2cc(Cl)c(Cl)cc21.CN(C)c1ccc(C(N)=Nc2nc3ccccc3s2)cc1.Cn1ccnc1C=C(O)C(C)(F)F.NC(=Nc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C16H16N4S.C14H11N3O.C13H12Cl2F2N2O.C11H10F2N4O.C8H10F2N2O/c1-20(2)12-9-7-11(8-10-12)15(17)19-16-18-13-5-3-4-6-14(13)21-16;15-13(10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)18-14;1-3-19-10-5-8(15)7(14)4-9(10)18-12(19)6-11(20)13(2,16)17;1-3-17-8(6-15)7(5-14)16-10(17)4-9(18)11(2,12)13;1-8(9,10)6(13)5-7-11-3-4-12(7)2/h3-10H,1-2H3,(H2,17,18,19);1-9H,(H2,15,16,17);4-6,20H,3H2,1-2H3;4,18H,3H2,1-2H3;3-5,13H,1-2H3
InChIKeyDSFUWMAZUBSLLN-UHFFFAOYSA-N
XLogP15.36
TPSA280.65 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.22
LogP ≤ 515.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium
CID 161064976
5,6-Dichloro-1,3-diethyl-2-methylbenzimidazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;3-ethyl-2-methyl-1,3-benzoxazol-3-ium;2-methyl-3-propan-2-yl-1,3-benzothiazol-3-ium;2,3,3-trimethyl-1-propylindol-1-ium
CID 160043873
4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline;N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 160977495

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol (CID 159584425) is N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol is CCn1c(C=C(O)C(C)(F)F)nc(C#N)c1C#N.CCn1c(C=C(O)C(C)(F)F)nc2cc(Cl)c(Cl)cc21.CN(C)c1ccc(C(N)=Nc2nc3ccccc3s2)cc1.Cn1ccnc1C=C(O)C(C)(F)F.NC(=Nc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol?
The InChIKey is DSFUWMAZUBSLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S.C14H11N3O.C13H12Cl2F2N2O.C11H10F2N4O.C8H10F2N2O/c1-20(2)12-9-7-11(8-10-12)15(17)19-16-18-13-5-3-4-6-14(13)21-16;15-13(10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)18-14;1-3-19-10-5-8(15)7(14)4-9(10)18-12(19)6-11(20)13(2,16)17;1-3-17-8(6-15)7(5-14)16-10(17)4-9(18)11(2,12)13;1-8(9,10)6(13)5-7-11-3-4-12(7)2/h3-10H,1-2H3,(H2,17,18,19);1-9H,(H2,15,16,17);4-6,20H,3H2,1-2H3;4,18H,3H2,1-2H3;3-5,13H,1-2H3.
What are the key properties of N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol?
N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol has a molecular weight of 1295.22 g/mol, XLogP of 15.36, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-4-(dimethylamino)benzenecarboximidamide;N'-(1,3-benzoxazol-2-yl)benzenecarboximidamide;1-(5,6-dichloro-1-ethylbenzimidazol-2-yl)-3,3-difluorobut-1-en-2-ol;2-(3,3-difluoro-2-hydroxybut-1-enyl)-1-ethylimidazole-4,5-dicarbonitrile;3,3-difluoro-1-(1-methylimidazol-2-yl)but-1-en-2-ol is sourced from PubChem (CID 159584425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).