2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

C22H20N4O2S — CID 4575501

IUPAC2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N)=NC2=O)c(C)c1
InChIInChI=1S/C22H20N4O2S/c1-3-28-17-9-10-18(14(2)11-17)20-15(12-19-21(27)24-22(23)29-19)13-26(25-20)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H2,23,24,27)
InChIKeyUAYVYMFRGANLKN-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.18
Rot. Bonds5

About 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4575501) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
PubChem CID4575501
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N)=NC2=O)c(C)c1
InChIInChI=1S/C22H20N4O2S/c1-3-28-17-9-10-18(14(2)11-17)20-15(12-19-21(27)24-22(23)29-19)13-26(25-20)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H2,23,24,27)
InChIKeyUAYVYMFRGANLKN-UHFFFAOYSA-N
XLogP4.18
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.18
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

(5Z)-2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 6154225
(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 2130840
1-[5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 3331981
5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3368393
5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3845126
(5Z)-3-[(2S)-butan-2-yl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27290779
(5Z)-2-amino-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 2308253
4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 4549026
(5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6248183
(2Z)-2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6514050
(5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112594
(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804901

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 4575501) is 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N)=NC2=O)c(C)c1.
What is the InChIKey of 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is UAYVYMFRGANLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-28-17-9-10-18(14(2)11-17)20-15(12-19-21(27)24-22(23)29-19)13-26(25-20)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H2,23,24,27).
What are the key properties of 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 404.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4575501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).