tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate

C21H20FN3O2S — CID 168577943

IUPACtert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)c(F)c1
InChIInChI=1S/C21H20FN3O2S/c1-21(2,3)27-19(26)15-9-10-16(17(22)11-15)12-23-25-20-24-18(13-28-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,24,25)
InChIKeyQYPRQARRJHZJRF-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate

tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate (PubChem CID 168577943) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
PubChem CID168577943
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Nametert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)c(F)c1
InChIInChI=1S/C21H20FN3O2S/c1-21(2,3)27-19(26)15-9-10-16(17(22)11-15)12-23-25-20-24-18(13-28-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,24,25)
InChIKeyQYPRQARRJHZJRF-UHFFFAOYSA-N
XLogP5.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
CID 168579224
N-[(3,5-difluoro-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578871
N-[(2,4-difluoro-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577440
N-[(2,4-difluoro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577365
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
N-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576719
tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate
CID 168533667
3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168577848
2-bromo-3-fluoro-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577518
N-[(2-butoxy-3,5-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577219
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate?
The IUPAC name of tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate (CID 168577943) is tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)c(F)c1.
What is the InChIKey of tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate?
The InChIKey is QYPRQARRJHZJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-21(2,3)27-19(26)15-9-10-16(17(22)11-15)12-23-25-20-24-18(13-28-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,24,25).
What are the key properties of tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate?
tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate has a molecular weight of 397.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 168577943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).