(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H15ClN4O3S — CID 98353760

IUPAC(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H15ClN4O3S/c1-12-16(20(29)26(24-12)15-5-3-2-4-6-15)11-17-18(27)23-21(30)25(19(17)28)14-9-7-13(22)8-10-14/h2-11,16H,1H3,(H,23,27,30)/b17-11+/t16-/m1/s1
InChIKeyQHKWERGKKORRBD-PCJMVEANSA-N
MW438.90 g/mol
LogP3.05
Rot. Bonds3

About (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 98353760) has the molecular formula C21H15ClN4O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID98353760
Molecular FormulaC21H15ClN4O3S
Molecular Weight438.90 g/mol
Exact Mass438.06
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H15ClN4O3S/c1-12-16(20(29)26(24-12)15-5-3-2-4-6-15)11-17-18(27)23-21(30)25(19(17)28)14-9-7-13(22)8-10-14/h2-11,16H,1H3,(H,23,27,30)/b17-11+/t16-/m1/s1
InChIKeyQHKWERGKKORRBD-PCJMVEANSA-N
XLogP3.05
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(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
1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
CID 171151170
5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2875921
(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
(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
1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride
CID 171151008
(5E)-1-(4-methoxyphenyl)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 40988989
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861110
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91329133
1-(4-chlorophenyl)-5-[(4-pyridin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91388406

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 98353760) is (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QHKWERGKKORRBD-PCJMVEANSA-N. The full InChI is InChI=1S/C21H15ClN4O3S/c1-12-16(20(29)26(24-12)15-5-3-2-4-6-15)11-17-18(27)23-21(30)25(19(17)28)14-9-7-13(22)8-10-14/h2-11,16H,1H3,(H,23,27,30)/b17-11+/t16-/m1/s1.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 438.90 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 98353760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).