[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C28H16F13N3O3S2 — CID 166628694

IUPAC[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESO=S(=O)(Oc1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H16F13N3O3S2/c29-23(30,25(33,34)27(37,38)39)24(31,32)26(35,36)28(40,41)49(45,46)47-20-13-11-17(12-14-20)15-42-43-22-44(19-9-5-2-6-10-19)21(16-48-22)18-7-3-1-4-8-18/h1-16H/b42-15+,43-22-
InChIKeyKRVOZGBZZGGQJS-WEMBCWKUSA-N
MW753.56 g/mol
LogP8.55
Rot. Bonds11

About [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 166628694) has the molecular formula C28H16F13N3O3S2 and a molecular weight of 753.56 g/mol. Its IUPAC name is [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Name[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID166628694
Molecular FormulaC28H16F13N3O3S2
Molecular Weight753.56 g/mol
Exact Mass753.04
IUPAC Name[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESO=S(=O)(Oc1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H16F13N3O3S2/c29-23(30,25(33,34)27(37,38)39)24(31,32)26(35,36)28(40,41)49(45,46)47-20-13-11-17(12-14-20)15-42-43-22-44(19-9-5-2-6-10-19)21(16-48-22)18-7-3-1-4-8-18/h1-16H/b42-15+,43-22-
InChIKeyKRVOZGBZZGGQJS-WEMBCWKUSA-N
XLogP8.55
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.56
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 166628694) is [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is O=S(=O)(Oc1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is KRVOZGBZZGGQJS-WEMBCWKUSA-N. The full InChI is InChI=1S/C28H16F13N3O3S2/c29-23(30,25(33,34)27(37,38)39)24(31,32)26(35,36)28(40,41)49(45,46)47-20-13-11-17(12-14-20)15-42-43-22-44(19-9-5-2-6-10-19)21(16-48-22)18-7-3-1-4-8-18/h1-16H/b42-15+,43-22-.
What are the key properties of [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 753.56 g/mol, XLogP of 8.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 166628694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).