N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide

C21H19FN4O2S — CID 9016676

IUPACN-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=N\NC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C21H19FN4O2S/c1-13-4-9-19(10-14(13)2)26(15(3)27)21-24-18(12-29-21)11-23-25-20(28)16-5-7-17(22)8-6-16/h4-12H,1-3H3,(H,25,28)/b23-11-
InChIKeyZDGQESPWYNLOPH-KSEXSDGBSA-N
MW410.47 g/mol
LogP4.35
Rot. Bonds5

About N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide

N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide (PubChem CID 9016676) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide
PubChem CID9016676
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=N\NC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C21H19FN4O2S/c1-13-4-9-19(10-14(13)2)26(15(3)27)21-24-18(12-29-21)11-23-25-20(28)16-5-7-17(22)8-6-16/h4-12H,1-3H3,(H,25,28)/b23-11-
InChIKeyZDGQESPWYNLOPH-KSEXSDGBSA-N
XLogP4.35
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
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

N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175216
N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 9076378
N-[4-[(Z)-(carbamoylhydrazinylidene)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9017311
N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9072974
N-[(Z)-[2-(N-acetylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-chlorobenzamide
CID 9060219
N-(3,4-dimethylphenyl)-N-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 8858240
N-[(Z)-[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]benzamide
CID 9058831
N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 46687841
N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide
CID 9012573
N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide
CID 11935658
N-[(Z)-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methylideneamino]acetamide
CID 9073997
N-[4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9058415

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide (CID 9016676) is N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=N\NC(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide?
The InChIKey is ZDGQESPWYNLOPH-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-13-4-9-19(10-14(13)2)26(15(3)27)21-24-18(12-29-21)11-23-25-20(28)16-5-7-17(22)8-6-16/h4-12H,1-3H3,(H,25,28)/b23-11-.
What are the key properties of N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide?
N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide has a molecular weight of 410.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 9016676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).