N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide

C21H20N4O3S — CID 9072974

IUPACN-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESCC(=O)N(c1nc(/C=N\NC(=O)c2ccc(O)cc2)cs1)c1c(C)cccc1C
InChIInChI=1S/C21H20N4O3S/c1-13-5-4-6-14(2)19(13)25(15(3)26)21-23-17(12-29-21)11-22-24-20(28)16-7-9-18(27)10-8-16/h4-12,27H,1-3H3,(H,24,28)/b22-11-
InChIKeyDJSPUJPLERRRHG-JJFYIABZSA-N
MW408.48 g/mol
LogP3.91
Rot. Bonds5

About N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide

N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 9072974) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID9072974
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESCC(=O)N(c1nc(/C=N\NC(=O)c2ccc(O)cc2)cs1)c1c(C)cccc1C
InChIInChI=1S/C21H20N4O3S/c1-13-5-4-6-14(2)19(13)25(15(3)26)21-23-17(12-29-21)11-22-24-20(28)16-7-9-18(27)10-8-16/h4-12,27H,1-3H3,(H,24,28)/b22-11-
InChIKeyDJSPUJPLERRRHG-JJFYIABZSA-N
XLogP3.91
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
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

N'-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]oxamide
CID 9120876
N-[(Z)-[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]benzamide
CID 9058831
ethyl N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]carbamate
CID 9076028
N-[4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9058415
N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175216
N-[(Z)-[2-(N-acetylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-chlorobenzamide
CID 9060219
N-[(Z)-[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-fluorobenzamide
CID 9016676
N-[(Z)-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methylideneamino]acetamide
CID 9073997
N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 9077876
N-[4-[(Z)-(carbamoylhydrazinylidene)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9017311
N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide
CID 9071789
N-(2,6-dimethylphenyl)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
CID 16768974

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide (CID 9072974) is N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide is CC(=O)N(c1nc(/C=N\NC(=O)c2ccc(O)cc2)cs1)c1c(C)cccc1C.
What is the InChIKey of N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is DJSPUJPLERRRHG-JJFYIABZSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-5-4-6-14(2)19(13)25(15(3)26)21-23-17(12-29-21)11-22-24-20(28)16-7-9-18(27)10-8-16/h4-12,27H,1-3H3,(H,24,28)/b22-11-.
What are the key properties of N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide?
N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 408.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 9072974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).