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

C22H20N4O2S — CID 1337412

IUPAC(5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C
InChIInChI=1S/C22H20N4O2S/c1-3-28-18-10-9-15(11-14(18)2)20-16(12-19-21(27)24-22(23)29-19)13-26(25-20)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H2,23,24,27)/b19-12-
InChIKeyXLGZUCLOYKPZHM-UNOMPAQXSA-N
MW404.50 g/mol
LogP4.18
Rot. Bonds5

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

(5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 1337412) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
PubChem CID1337412
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C
InChIInChI=1S/C22H20N4O2S/c1-3-28-18-10-9-15(11-14(18)2)20-16(12-19-21(27)24-22(23)29-19)13-26(25-20)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H2,23,24,27)/b19-12-
InChIKeyXLGZUCLOYKPZHM-UNOMPAQXSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 1337412) is (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C.
What is the InChIKey of (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is XLGZUCLOYKPZHM-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-28-18-10-9-15(11-14(18)2)20-16(12-19-21(27)24-22(23)29-19)13-26(25-20)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H2,23,24,27)/b19-12-.
What are the key properties of (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[3-(4-ethoxy-3-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 (5Z)-2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1337412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).