N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C17H14N4O3S — CID 7115460

IUPACN-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)S1
InChIInChI=1S/C17H14N4O3S/c1-10(22)18-17-19-16(24)14(25-17)8-13-9-21(11(2)23)20-15(13)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19,22,24)/b14-8-
InChIKeyLAFKWDUNTHDDAB-ZSOIEALJSA-N
MW354.39 g/mol
LogP2.32
Rot. Bonds2

About N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 7115460) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID7115460
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameN-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)S1
InChIInChI=1S/C17H14N4O3S/c1-10(22)18-17-19-16(24)14(25-17)8-13-9-21(11(2)23)20-15(13)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19,22,24)/b14-8-
InChIKeyLAFKWDUNTHDDAB-ZSOIEALJSA-N
XLogP2.32
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)acetamide
CID 696268
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
N-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1227524
(4E)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1100196
(4Z)-4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1100197
4-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 2857587
(2E)-2-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5343988
N-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-2-phenylacetamide
CID 163199645
N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2879089
(5Z)-5-[[1-acetyl-3-(4-fluorophenyl)pyrazol-4-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1202685
N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2248497
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 7115460) is N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(=O)/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)S1.
What is the InChIKey of N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is LAFKWDUNTHDDAB-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-10(22)18-17-19-16(24)14(25-17)8-13-9-21(11(2)23)20-15(13)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19,22,24)/b14-8-.
What are the key properties of N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 354.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 7115460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).