2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol

C18H16F3N3O2S — CID 137101434

IUPAC2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(C=NN(CCCC(F)(F)F)c2nc3ccccc3s2)c1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)8-3-9-24(17-23-14-4-1-2-5-16(14)27-17)22-11-12-10-13(25)6-7-15(12)26/h1-2,4-7,10-11,25-26H,3,8-9H2
InChIKeySNXSTRYBOTZEEX-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.89
Rot. Bonds6

About 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol

2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol (PubChem CID 137101434) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol
PubChem CID137101434
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(C=NN(CCCC(F)(F)F)c2nc3ccccc3s2)c1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)8-3-9-24(17-23-14-4-1-2-5-16(14)27-17)22-11-12-10-13(25)6-7-15(12)26/h1-2,4-7,10-11,25-26H,3,8-9H2
InChIKeySNXSTRYBOTZEEX-UHFFFAOYSA-N
XLogP4.89
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile
CID 136628632
2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol
CID 164706159
[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate
CID 137047670
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 137395097
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
[4-[[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-methylphenoxy]methyl]-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate
CID 129146673
6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(2,2,2-trifluoroethyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146505
N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 145326326
6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146506
2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol
CID 137167290
N-(2-butoxyethyl)-N-[(E)-ethylideneamino]-1,3-benzothiazol-2-amine
CID 162491231
N-[(E)-[3-[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 162697530

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol (CID 137101434) is 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol is Oc1ccc(O)c(C=NN(CCCC(F)(F)F)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol?
The InChIKey is SNXSTRYBOTZEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c19-18(20,21)8-3-9-24(17-23-14-4-1-2-5-16(14)27-17)22-11-12-10-13(25)6-7-15(12)26/h1-2,4-7,10-11,25-26H,3,8-9H2.
What are the key properties of 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol?
2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol has a molecular weight of 395.41 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol is sourced from PubChem (CID 137101434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).