(5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

C23H20N4O2S — CID 44833604

IUPAC(5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc2c1OC(C)C2
InChIInChI=1S/C23H20N4O2S/c1-13-8-15(10-16-9-14(2)29-21(13)16)20-17(11-19-22(28)25-23(24)30-19)12-27(26-20)18-6-4-3-5-7-18/h3-8,10-12,14H,9H2,1-2H3,(H2,24,25,28)/b19-11-
InChIKeyJDAMUIIDMZWHPF-ODLFYWEKSA-N
MW416.51 g/mol
LogP4.10
Rot. Bonds3

About (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 44833604) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
PubChem CID44833604
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name(5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc2c1OC(C)C2
InChIInChI=1S/C23H20N4O2S/c1-13-8-15(10-16-9-14(2)29-21(13)16)20-17(11-19-22(28)25-23(24)30-19)12-27(26-20)18-6-4-3-5-7-18/h3-8,10-12,14H,9H2,1-2H3,(H2,24,25,28)/b19-11-
InChIKeyJDAMUIIDMZWHPF-ODLFYWEKSA-N
XLogP4.10
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.10
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'}

Analyze (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one with MolForge

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Related Compounds

(5E)-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110582
(5Z)-2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 6154225
2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 4575501
(5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1278584
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 34307578
(5Z)-2-amino-5-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 2308253
(5E)-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111145
(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 1050184
(5E)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 6880751
5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 3260595
(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 25397766
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 34307551

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 44833604) is (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc2c1OC(C)C2.
What is the InChIKey of (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is JDAMUIIDMZWHPF-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-13-8-15(10-16-9-14(2)29-21(13)16)20-17(11-19-22(28)25-23(24)30-19)12-27(26-20)18-6-4-3-5-7-18/h3-8,10-12,14H,9H2,1-2H3,(H2,24,25,28)/b19-11-.
What are the key properties of (5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 416.51 g/mol, XLogP of 4.10, 3 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-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 44833604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).