N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C22H23BFN3O2S — CID 168578189

IUPACN-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCC1(C)OB(c2cc(F)ccc2C=NNc2nc(-c3ccccc3)cs2)OC1(C)C
InChIInChI=1S/C22H23BFN3O2S/c1-21(2)22(3,4)29-23(28-21)18-12-17(24)11-10-16(18)13-25-27-20-26-19(14-30-20)15-8-6-5-7-9-15/h5-14H,1-4H3,(H,26,27)
InChIKeyMSSBIAVSTQAVIQ-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.69
Rot. Bonds5

About N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578189) has the molecular formula C22H23BFN3O2S and a molecular weight of 423.32 g/mol. Its IUPAC name is N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578189
Molecular FormulaC22H23BFN3O2S
Molecular Weight423.32 g/mol
Exact Mass423.16
IUPAC NameN-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCC1(C)OB(c2cc(F)ccc2C=NNc2nc(-c3ccccc3)cs2)OC1(C)C
InChIInChI=1S/C22H23BFN3O2S/c1-21(2)22(3,4)29-23(28-21)18-12-17(24)11-10-16(18)13-25-27-20-26-19(14-30-20)15-8-6-5-7-9-15/h5-14H,1-4H3,(H,26,27)
InChIKeyMSSBIAVSTQAVIQ-UHFFFAOYSA-N
XLogP4.69
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577669
N-[(3,5-difluoro-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578871
N-[(2,4-difluoro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577365
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577342
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
N-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578789
4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922
N-[(2,4-difluoro-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577440
N-[(3-fluoro-5-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577384
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 4041883
N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576970

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578189) is N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is CC1(C)OB(c2cc(F)ccc2C=NNc2nc(-c3ccccc3)cs2)OC1(C)C.
What is the InChIKey of N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is MSSBIAVSTQAVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BFN3O2S/c1-21(2)22(3,4)29-23(28-21)18-12-17(24)11-10-16(18)13-25-27-20-26-19(14-30-20)15-8-6-5-7-9-15/h5-14H,1-4H3,(H,26,27).
What are the key properties of N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 423.32 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).