[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate

C20H14FN3O3S2 — CID 126027109

IUPAC[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(/C=N\Nc2nc3ccccc3s2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O3S2/c21-15-7-11-17(12-8-15)29(25,26)27-16-9-5-14(6-10-16)13-22-24-20-23-18-3-1-2-4-19(18)28-20/h1-13H,(H,23,24)/b22-13-
InChIKeyQFDKVFMPEVDPMX-XKZIYDEJSA-N
MW427.48 g/mol
LogP4.65
Rot. Bonds6

About [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate

[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 126027109) has the molecular formula C20H14FN3O3S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID126027109
Molecular FormulaC20H14FN3O3S2
Molecular Weight427.48 g/mol
Exact Mass427.05
IUPAC Name[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(/C=N\Nc2nc3ccccc3s2)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O3S2/c21-15-7-11-17(12-8-15)29(25,26)27-16-9-5-14(6-10-16)13-22-24-20-23-18-3-1-2-4-19(18)28-20/h1-13H,(H,23,24)/b22-13-
InChIKeyQFDKVFMPEVDPMX-XKZIYDEJSA-N
XLogP4.65
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
[4-[(Z)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6030234
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one
CID 4143031

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate (CID 126027109) is [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc(/C=N\Nc2nc3ccccc3s2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is QFDKVFMPEVDPMX-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H14FN3O3S2/c21-15-7-11-17(12-8-15)29(25,26)27-16-9-5-14(6-10-16)13-22-24-20-23-18-3-1-2-4-19(18)28-20/h1-13H,(H,23,24)/b22-13-.
What are the key properties of [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 427.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 126027109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).