N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide

C27H25FN4OS — CID 40849790

IUPACN-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide
SMILESCC(C)(C)c1ccc(/C=N\Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C27H25FN4OS/c1-27(2,3)21-13-9-18(10-14-21)17-29-32-26-30-23(19-7-5-4-6-8-19)25(34-26)31-24(33)20-11-15-22(28)16-12-20/h4-17H,1-3H3,(H,30,32)(H,31,33)/b29-17-
InChIKeyANYLQBOMGRLEGN-RHANQZHGSA-N
MW472.59 g/mol
LogP6.95
Rot. Bonds6

About N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide

N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide (PubChem CID 40849790) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide
PubChem CID40849790
Molecular FormulaC27H25FN4OS
Molecular Weight472.59 g/mol
Exact Mass472.17
IUPAC NameN-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide
SMILESCC(C)(C)c1ccc(/C=N\Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C27H25FN4OS/c1-27(2,3)21-13-9-18(10-14-21)17-29-32-26-30-23(19-7-5-4-6-8-19)25(34-26)31-24(33)20-11-15-22(28)16-12-20/h4-17H,1-3H3,(H,30,32)(H,31,33)/b29-17-
InChIKeyANYLQBOMGRLEGN-RHANQZHGSA-N
XLogP6.95
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
CID 135956722
N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]-2-phenylacetamide
CID 27350378
N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide
CID 135956718
N-[2-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]furan-2-carboxamide
CID 44615171
4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide
CID 3786078
N-[2-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide
CID 27315818
N-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide
CID 135555294
N-(2-benzamido-4-phenyl-1,3-thiazol-5-yl)benzamide
CID 46300054
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
4-fluoro-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 2304857
N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-4-chlorobenzamide
CID 23889740
N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 126057357

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide (CID 40849790) is N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide is CC(C)(C)c1ccc(/C=N\Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide?
The InChIKey is ANYLQBOMGRLEGN-RHANQZHGSA-N. The full InChI is InChI=1S/C27H25FN4OS/c1-27(2,3)21-13-9-18(10-14-21)17-29-32-26-30-23(19-7-5-4-6-8-19)25(34-26)31-24(33)20-11-15-22(28)16-12-20/h4-17H,1-3H3,(H,30,32)(H,31,33)/b29-17-.
What are the key properties of N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide?
N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide has a molecular weight of 472.59 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 40849790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).