[3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite

C26H17FN4OS2 — CID 156515657

IUPAC[3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite
SMILESN#Cc1nc(C(O)c2cn(SF)c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H17FN4OS2/c27-34-31-16-20(19-13-7-8-14-22(19)31)24(32)26-29-21(15-28)25(33-26)30-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,24,32H
InChIKeyHXBJHCFEVMCNLF-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.60
Rot. Bonds6

About [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite

[3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite (PubChem CID 156515657) has the molecular formula C26H17FN4OS2 and a molecular weight of 484.58 g/mol. Its IUPAC name is [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite
PubChem CID156515657
Molecular FormulaC26H17FN4OS2
Molecular Weight484.58 g/mol
Exact Mass484.08
IUPAC Name[3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite
SMILESN#Cc1nc(C(O)c2cn(SF)c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H17FN4OS2/c27-34-31-16-20(19-13-7-8-14-22(19)31)24(32)26-29-21(15-28)25(33-26)30-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,24,32H
InChIKeyHXBJHCFEVMCNLF-UHFFFAOYSA-N
XLogP6.60
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 164543097
ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 156515833
1-benzoylindazole-3-carbonitrile
CID 71818548
3,5-di(carbazol-9-yl)pyridine-2,6-dicarbonitrile
CID 71027447
4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile
CID 166638263
5-(benzhydrylideneamino)-3-chloropyridine-2-carbonitrile
CID 164600664
[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251900
4-(3-cyanoindazol-1-yl)benzoic acid
CID 16678790
1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile
CID 177472474
1-benzoylpyrazolo[3,4-b]pyridine-3-carbonitrile
CID 162671818
methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
CID 171820183
1,1-diphenyl-N-pyrazolo[1,5-a]pyridin-3-ylmethanimine
CID 155438394

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite?
The IUPAC name of [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite (CID 156515657) is [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite.
What is the SMILES notation for [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite?
The canonical SMILES for [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite is N#Cc1nc(C(O)c2cn(SF)c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite?
The InChIKey is HXBJHCFEVMCNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4OS2/c27-34-31-16-20(19-13-7-8-14-22(19)31)24(32)26-29-21(15-28)25(33-26)30-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,24,32H.
What are the key properties of [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite?
[3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite has a molecular weight of 484.58 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite is sourced from PubChem (CID 156515657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).