(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one

C14H12N4O2S — CID 92766530

IUPAC(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\SC(N)=NC1=O
InChIInChI=1S/C14H12N4O2S/c1-8-10(7-11-12(19)16-14(15)21-11)13(20)18(17-8)9-5-3-2-4-6-9/h2-7,10H,1H3,(H2,15,16,19)/b11-7-/t10-/m1/s1
InChIKeyISFSSOHPPFGYKX-PAKSIRSJSA-N
MW300.34 g/mol
LogP1.50
Rot. Bonds2

About (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 92766530) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
PubChem CID92766530
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\SC(N)=NC1=O
InChIInChI=1S/C14H12N4O2S/c1-8-10(7-11-12(19)16-14(15)21-11)13(20)18(17-8)9-5-3-2-4-6-9/h2-7,10H,1H3,(H2,15,16,19)/b11-7-/t10-/m1/s1
InChIKeyISFSSOHPPFGYKX-PAKSIRSJSA-N
XLogP1.50
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 147341477
5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2875921
(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride
CID 163326796
(5Z)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40782892
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
(5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
CID 30851642
(5Z)-1-methyl-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40566398
(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
CID 98154512
(5E)-2-amino-5-[(2,4-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
CID 99903085
(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one
CID 124808631
(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7679363
2-amino-5-[3-(2-methylphenyl)prop-2-enylidene]-1,3-thiazol-4-one
CID 4028084

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 92766530) is (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\SC(N)=NC1=O.
What is the InChIKey of (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is ISFSSOHPPFGYKX-PAKSIRSJSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8-10(7-11-12(19)16-14(15)21-11)13(20)18(17-8)9-5-3-2-4-6-9/h2-7,10H,1H3,(H2,15,16,19)/b11-7-/t10-/m1/s1.
What are the key properties of (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 300.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 92766530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).